Methyldopa

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  • Identifiers

    CAS number
    555-30-6

    Molecular formula
    C10H13NO4

    SMILES
    C[C@](CC1=CC(=C(C=C1)O)O)(C(=O)O)N

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 79.18%
    Savory 26.03%
    Bitter 20.63%
    Milky 20.33%
    Phenolic 20.33%
    Cooling 19.24%
    Burnt 16.82%
    Smoky 16.68%
    Sweet 16.53%
    Balsamic 16.19%

     

    Flavor
    Odorless 56.09%
    Bitter 53.75%
    Mild 38.15%
    Bland 33.36%
    Sweet-like 23.23%
    Very mild 20.44%
    Yeast 20.01%
    Orange flower 19.96%
    Nitrile 19.74%
    Cedarleaf 19.51%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.9

    pKa est.
    7.97 (neutral)

    Molecular weight
    211.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    395°C

    Melting point expt.

    • 572 °F approximately (decomposes) (NTP, 1992)
    • >300
    • 300 °C

    Flash point

    • 213.03 ˚C est.

    Solubility expt.

    • >31.7 [ug/mL] (The mean of the results at pH 7.4)
    • 1 to 10 mg/mL at 73 °F (NTP, 1992)
    • 10000 mg/L (at 25 °C)
    • Sol in water @ 25 °C: approx 10 mg/ml /D-form/
    • Sol in water @ 25 °C: approx 18 mg/ml /DL-form/
    • In water @ 25 °C: about 10 mg/ml; practically insol in common org solvents; sol in dil mineral acids
    • Soluble in isopropanol, ethanol, and water.
    • 10mg/mL at 25 °C

  • Synonyms

    • methyldopa
    • 555-30-6
    • Alphamethyldopa
    • Dopamet
    • Alpha medopa
    • Methyldopa anhydrous
    • Baypresol
    • l-alpha-Methyldopa
    • Methyl dopa
    • Aldomet
    • Presolisin
    • Sedometil
    • Hyperpax
    • Medomet
    • Sembrina
    • alpha-Methyl dopa
    • Dopamethyperpax
    • Aldometil
    • Grospisk
    • L-Methyl Dopa
    • Methoplain
    • Metildopa
    • Becanta
    • Dopatec
    • Hypolag
    • Medopal
    • Dopegyt
    • Methyl-L-dopa
    • Methyldopum
    • Dopegit
    • Medopren
    • Presinol
    • alpha-Methyl-L-dopa
    • L-(alpha-Md)
    • (S)-(-)-alpha-Methyldopa
    • L-(-)-alpha-Methyldopa
    • L-alpha-Methyl DOPA
    • 3-(3,4-DIHYDROXYPHENYL)-2-METHYL-L-ALANINE
    • Bayer 1440 L
    • alpha-Methyldopa
    • 3-Hydroxy-alpha-methyl-L-tyrosine
    • alpha-Methyldihydroxyphenylalanine
    • (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
    • Aldomin
    • l-3-(3,4-Dihydroxyphenyl)-2-methylalanine
    • (-)-Methyldopa
    • alpha-Methyldopa (VAN)
    • Anhydrous methyldopa
    • L-Methyldopa
    • alpha-Methyl-L-3,4-dihydroxyphenylalanine
    • L-alpha-Methyl-3,4-dihydroxyphenylalanine
    • Lederdopa
    • Methyldopa (Levorotatory)
    • (S)-2-Amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
    • Methyldopa [INN]
    • levo-3-(3,4-Dihydroxyphenyl)-2-methylalanine
    • Methyldopa (L,-)
    • AMD
    • Methyldopa, anhydrous
    • L-(-)-3-(3,4-Dihydroxyphenyl)-2-methylalanine
    • alpha-Methyl-beta-(3,4-dihydroxyphenyl)-L-alanine
    • CCRIS 4671
    • HSDB 218
    • L(-)-beta-(3,4-Dihydroxyphenyl)-alpha-methylalanine
    • L-(-)-alpha-Methyl-beta-(3,4-dihydroxyphenyl)alanine
    • CHEBI:61058
    • L-2-Amino-2-methyl-3-(3,4-dihydroxyphenyl)propionic acid
    • EINECS 209-089-2
    • UNII-M4R0H12F6M
    • Methyldopa (INN)
    • BAYER-1440L
    • NSC 169916
    • M4R0H12F6M
    • DTXSID5023295
    • MK-351;Methyldopa
    • (-)-alpha-methyldopa
    • 41372-08-1
    • alpha-Methyldopa sesquihydrate
    • Aldomet (TN)
    • Nr.C 2294
    • (-)-.alpha.-Methyldopa
    • METHYLDOPA SESQUIHYDRATE
    • NSC-169916
    • NSC-760080
    • J9.247I
    • MK 351
    • Methyldopa sequihydrate
    • Aldomine
    • Methyldopa 1.5-wasser
    • Alanine, 3-(3,4-dihydroxyphenyl)-2-methyl-, L-(-)-
    • MLS000028644
    • 3-(3,4-Dihydroxyphenyl)-2-methyl-L-alanine sesquihydrate
    • DTXCID403295
    • Methyl dopa sesquihydrate
    • NCI-C55721
    • MK-351
    • Apo-Methyldopa
    • Mk. b51
    • Nu-Medopa
    • NSC169916
    • CCRIS 1662
    • L-.alpha.-Methyldopa
    • UNII-56LH93261Y
    • Methyldopa hydrate
    • Novomedopa
    • SMR000059170
    • .alpha.-Methyl-L-dopa
    • L-Tyrosine, 3-hydroxy-.alpha.-methyl-
    • Methyldopum [INN-Latin]
    • Metildopa [INN-Spanish]
    • (S)-(-)-.alpha.-Methyldopa
    • a-methyl-l-dopa
    • Methyldopa (anhydrous)
    • METHYLDOPA (MART.)
    • METHYLDOPA (USP-RS)
    • alpha Methyldopa
    • ANHYDROUS METHYLDOPA (MART.)
    • ANHYDROUS METHYLDOPA [MART.]
    • 3-Hydroxy-.alpha.-methyl-L-tyrosine
    • alpha-Methyl-L-dopa sesquihydrate
    • L-Tyrosine, 3-hydroxy-alpha-methyl-
    • METHYLDOPA (EP MONOGRAPH)
    • 2-Methyl-3-(3,4-dihydroxyphenyl)alanine
    • CARBIDOPA IMPURITY A (EP IMPURITY)
    • CARBIDOPA IMPURITY A [EP IMPURITY]
    • METHYLDOPA (USP MONOGRAPH)
    • ALDORIL COMPONENT METHYLDOPA
    • phenylalanine, alpha-methyl-3,4-dihydroxy-

  • Applications

    Methyldopa (CAS 555-30-6) is primarily used as an active pharmaceutical ingredient for the treatment of hypertension, including during pregnancy. It is also used as a starting material or building block in medicinal chemistry research and in the synthesis of related catecholamine-type compounds. In pharmaceutical development, it participates in formulation development and process development studies. In analytical laboratories, it can serve as a reference standard for the development and validation of analytical methods for catecholamine derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.25
    methanol 1.15
    isopropanol 0.2
    water 3.14
    ethyl acetate 0.49
    n-propanol 0.09
    acetone 0.34
    n-butanol 0.09
    acetonitrile 0.07
    DMF 1.15
    toluene 0.17
    isobutanol 0.11
    1,4-dioxane 0.35
    methyl acetate 0.15
    THF 1.61
    2-butanone 0.2
    n-pentanol 0.11
    sec-butanol 0.19
    n-hexane 0.03
    ethylene glycol 4.75
    NMP 16.48
    cyclohexane 0.04
    DMSO 7.22
    n-butyl acetate 0.33
    n-octanol 0.23
    chloroform 0.02
    n-propyl acetate 0.17
    acetic acid 4.68
    dichloromethane 0.02
    cyclohexanone 0.5
    propylene glycol 2.48
    isopropyl acetate 0.62
    DMAc 7.81
    2-ethoxyethanol 4.08
    isopentanol 0.32
    n-heptane 0.13
    ethyl formate 0.25
    1,2-dichloroethane 0.02
    n-hexanol 0.45
    2-methoxyethanol 6.78
    isobutyl acetate 0.09
    tetrachloromethane 0.07
    n-pentyl acetate 0.26
    transcutol 6.68
    n-heptanol 0.53
    ethylbenzene 0.18
    MIBK 0.88
    2-propoxyethanol 4.41
    tert-butanol 1.93
    MTBE 0.4
    2-butoxyethanol 2.26
    propionic acid 0.57
    o-xylene 0.45
    formic acid 39.93
    diethyl ether 0.13
    m-xylene 0.48
    p-xylene 0.17
    chlorobenzene 0.04
    dimethyl carbonate 0.86
    n-octane 0.05
    formamide 20.9
    cyclopentanone 1.1
    2-pentanone 0.42
    anisole 0.48
    cyclopentyl methyl ether 0.9
    gamma-butyrolactone 2.14
    1-methoxy-2-propanol 5.12
    pyridine 0.19
    3-pentanone 0.24
    furfural 3.98
    n-dodecane 0.03
    diethylene glycol 14.68
    diisopropyl ether 0.26
    tert-amyl alcohol 1.59
    acetylacetone 2.63
    n-hexadecane 0.03
    acetophenone 0.99
    methyl propionate 0.47
    isopentyl acetate 0.5
    trichloroethylene 0.07
    n-nonanol 0.29
    cyclohexanol 0.32
    benzyl alcohol 0.58
    2-ethylhexanol 0.55
    isooctanol 0.6
    dipropyl ether 0.44
    1,2-dichlorobenzene 0.09
    ethyl lactate 1.45
    propylene carbonate 1.49
    n-methylformamide 0.73
    2-pentanol 0.22
    n-pentane 0.02
    1-propoxy-2-propanol 2.78
    1-methoxy-2-propyl acetate 2.17
    2-(2-methoxypropoxy) propanol 5.51
    mesitylene 0.51
    ε-caprolactone 0.88
    p-cymene 0.46
    epichlorohydrin 0.58
    1,1,1-trichloroethane 0.04
    2-aminoethanol 2.73
    morpholine-4-carbaldehyde 8.15
    sulfolane 12.16
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 0.74
    n-hexyl acetate 0.34
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 5.23
    sec-butyl acetate 0.22
    tert-butyl acetate 1.9
    decalin 0.06
    glycerin 20.2
    diglyme 7.31
    acrylic acid 1.26
    isopropyl myristate 0.25
    n-butyric acid 0.72
    acetyl acetate 0.67
    di(2-ethylhexyl) phthalate 0.78
    ethyl propionate 0.4
    nitromethane 3.12
    1,2-diethoxyethane 0.45
    benzonitrile 0.14
    trioctyl phosphate 0.51
    1-bromopropane 0.01
    gamma-valerolactone 3.43
    n-decanol 0.26
    triethyl phosphate 0.84
    4-methyl-2-pentanol 0.53
    propionitrile 0.04
    vinylene carbonate 0.68
    1,1,2-trichlorotrifluoroethane 5.33
    DMS 0.6
    cumene 0.27
    2-octanol 0.29
    2-hexanone 0.21
    octyl acetate 0.32
    limonene 0.52
    1,2-dimethoxyethane 2.41
    ethyl orthosilicate 0.76
    tributyl phosphate 0.42
    diacetone alcohol 8.04
    N,N-dimethylaniline 0.88
    acrylonitrile 0.08
    aniline 0.3
    1,3-propanediol 2.13
    bromobenzene 0.03
    dibromomethane 0.01
    1,1,2,2-tetrachloroethane 0.09
    2-methyl-cyclohexyl acetate 0.71
    tetrabutyl urea 0.97
    diisobutyl methanol 0.79
    2-phenylethanol 1.0
    styrene 0.11
    dioctyl adipate 0.47
    dimethyl sulfate 4.15
    ethyl butyrate 0.52
    methyl lactate 3.87
    butyl lactate 0.96
    diethyl carbonate 0.39
    propanediol butyl ether 2.9
    triethyl orthoformate 0.64
    p-tert-butyltoluene 0.54
    methyl 4-tert-butylbenzoate 3.71
    morpholine 0.47
    tert-butylamine 0.58
    n-dodecanol 0.22
    dimethoxymethane 1.93
    ethylene carbonate 0.39
    cyrene 11.67
    2-ethoxyethyl acetate 0.7
    2-ethylhexyl acetate 0.31
    1,2,4-trichlorobenzene 0.16
    4-methylpyridine 0.2
    dibutyl ether 0.13
    2,6-dimethyl-4-heptanol 0.79
    DEF 0.89
    dimethyl isosorbide 10.8
    tetrachloroethylene 0.19
    eugenol 3.84
    triacetin 1.36
    span 80 3.35
    1,4-butanediol 0.91
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.32
    methyl formate 0.85
    2-methyl-1-butanol 0.24
    n-decane 0.04
    butyronitrile 0.04
    3,7-dimethyl-1-octanol 0.4
    1-chlorooctane 0.07
    1-chlorotetradecane 0.05
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.07
    cyclooctane 0.05
    cyclopentanol 0.36
    tetrahydropyran 0.1
    tert-amyl methyl ether 0.76
    2,5,8-trioxanonane 8.92
    1-hexene 0.04
    2-isopropoxyethanol 2.27
    2,2,2-trifluoroethanol 4.06
    methyl butyrate 0.4

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction