Hydrochlorothiazide

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  • Identifiers

    CAS number
    58-93-5

    Molecular formula
    C7H8ClN3O4S2

    SMILES
    C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 88.71%
    Cooked 18.61%
    Savory 17.03%
    Pungent 14.04%
    Burnt 14.01%
    Bitter 13.84%
    Roasted 13.72%
    Meaty 11.66%
    Popcorn 10.42%
    Sulfurous 9.9%

     

    Flavor
    Bitter 91.06%
    Odorless 30.22%
    Bland 20.11%
    Nitrile 19.66%
    Taco 18.26%
    Very strong 17.97%
    Bread crust 17.96%
    Rotten 17.81%
    Roasted peanuts 17.72%
    Indole 17.68%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    9.07 (weak base)

    Molecular weight
    297.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    384°C

    Melting point expt.

    • 523 to 527 °F (NTP, 1992)
    • 266-268
    • 273-275 °C
    • 274 °C

    Flash point

    • 336.12 ˚C est.

    Solubility expt.

    • >44.7 [ug/mL] (The mean of the results at pH 7.4)
    • less than 0.1 mg/mL at 72.5 °F (NTP, 1992)
    • 722 mg/L (at 25 °C)
    • In water, 722 mg/L at 25 °C
    • Soluble in ethanol at approximately 750 g/L; soluble in acetone, dilute ammonia; freely soluble in sodium hydroxide solution, n-butylamine, dimethylformamide; sparingly soluble in alcohol; insoluble in ether, chloroform, dilute mineral acids
    • Soluble in sodium hydroxide solution
    • Freely soluble in sodium hydroxide solution, in n-butylamine and in dimethylformamide; sparingly soluble in methanol; insoluble in dilute mineral acids
    • 0.722 mg/mL at 25 °C

  • Synonyms

    • hydrochlorothiazide
    • 58-93-5
    • HCTZ
    • Esidrix
    • Hidrotiazida
    • Hypothiazide
    • Idrotiazide
    • Megadiuril
    • Servithiazid
    • Newtolide
    • Vetidrex
    • Chlorosulthiadil
    • Esidrex
    • Oretic
    • Dichlotiazid
    • Dichlotride
    • Hydrochlorothiazid
    • Hydrochlorthiazide
    • Hydrodiuretic
    • Hydrosaluric
    • Hypothiazid
    • Aquarills
    • Aquarius
    • Carozide
    • Diclotride
    • Disalunil
    • Maschitt
    • Thiuretic
    • Drenol
    • Hidril
    • Hydril
    • Nefrix
    • Hidrochlortiazid
    • Hydro-Diuril
    • Hydro-Aquil
    • Jen-Diril
    • Apresazide
    • Dihydrochlorothiazide
    • HydroDIURIL
    • Dihydrochlorothiazid
    • Chlorzide
    • Dichlorosal
    • Hidroronol
    • Hydrothide
    • Hydrozide
    • Microzide
    • Neoflumen
    • Urodiazin
    • Dihydrochlorothiazidum
    • Ivaugan
    • Panurin
    • Bremil
    • Cidrex
    • Diaqua
    • Direma
    • Fluvin
    • Ro-hydrazide
    • Neo-codema
    • Lotensin HCT
    • Acuretic
    • Hydrocot
    • Moduretic
    • Pantemon
    • Dyazide
    • Zide
    • Dihydrochlorurite
    • Aquazide H
    • Hydro-D
    • Caplaril
    • Thiaretic
    • Thlaretic
    • Timolide
    • Unipres
    • Hydrochlorothiazidum
    • 3,4-Dihydrochlorothiazide
    • Ziac
    • Diu-melusin
    • Hidroclorotiazida
    • Apo-Hydro
    • 6-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
    • Chlorizide
    • Disothiazid
    • Hidrosaluretil
    • Novodiurex
    • Spironazide
    • Acesistem
    • Acuilix
    • Aldazida
    • Briazide
    • Catiazida
    • Chlothia
    • Clorana
    • Condiuren
    • Dihydran
    • Diurogen
    • Dixidrasi
    • Esoidrina
    • Hyclosid
    • Indroclor
    • Manuril
    • Medozide
    • Mictrin
    • Mikorten
    • Modurcen
    • Natrinax
    • Saldiuril
    • Selozide
    • Tandiur
    • Urozide
    • Vaseretic
    • Didral
    • Hytrid
    • Nefrol
    • Unazid
    • Dihydrochlorurit
    • Hidro-Niagrin
    • Hydro-Saluric
    • Concor Plus
    • Raunova Plus
    • Aquazide-H
    • Neo-Flumen
    • Neo-Minzil
    • Hydro Par
    • Lopressor HCT
    • Hydrochlorthiazidum
    • Hydro-T
    • HCT-Isis
    • Hydrochlorat

  • Applications

    Hydrochlorothiazide is primarily used in the pharmaceutical industry as an active pharmaceutical ingredient in diuretic drug products; it is also commonly employed as an intermediate or building block in medicinal chemistry for the synthesis of related thiazide-type compounds; in analytical laboratories it serves as a reference standard for diuretic assay methods (e.g., HPLC); and it can be used in formulation development and process chemistry at manufacturing scale as a starting material for synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.06
    methanol 25.49
    isopropanol 1.55
    water 0.8
    ethyl acetate 2.3
    n-propanol 1.68
    acetone 25.62
    n-butanol 0.75
    acetonitrile 14.09
    DMF 107.48
    toluene 0.12
    isobutanol 0.43
    1,4-dioxane 13.57
    methyl acetate 6.65
    THF 20.97
    2-butanone 9.1
    n-pentanol 0.3
    sec-butanol 0.67
    n-hexane 0.02
    ethylene glycol 9.05
    NMP 149.68
    cyclohexane 0.07
    DMSO 107.95
    n-butyl acetate 3.08
    n-octanol 0.37
    chloroform 0.08
    n-propyl acetate 2.16
    acetic acid 16.06
    dichloromethane 0.42
    cyclohexanone 7.71
    propylene glycol 5.63
    isopropyl acetate 1.2
    DMAc 73.03
    2-ethoxyethanol 11.4
    isopentanol 0.35
    n-heptane 0.08
    ethyl formate 6.94
    1,2-dichloroethane 0.65
    n-hexanol 0.57
    2-methoxyethanol 37.99
    isobutyl acetate 0.54
    tetrachloromethane 0.02
    n-pentyl acetate 1.42
    transcutol 14.0
    n-heptanol 0.56
    ethylbenzene 0.08
    MIBK 0.99
    2-propoxyethanol 12.88
    tert-butanol 0.85
    MTBE 0.42
    2-butoxyethanol 5.8
    propionic acid 4.29
    o-xylene 0.15
    formic acid 40.01
    diethyl ether 1.2
    m-xylene 0.08
    p-xylene 0.17
    chlorobenzene 0.2
    dimethyl carbonate 5.12
    n-octane 0.03
    formamide 90.07
    cyclopentanone 25.21
    2-pentanone 3.13
    anisole 1.13
    cyclopentyl methyl ether 1.49
    gamma-butyrolactone 40.43
    1-methoxy-2-propanol 13.4
    pyridine 9.27
    3-pentanone 2.65
    furfural 48.84
    n-dodecane 0.02
    diethylene glycol 21.59
    diisopropyl ether 0.15
    tert-amyl alcohol 0.52
    acetylacetone 9.38
    n-hexadecane 0.02
    acetophenone 2.66
    methyl propionate 4.19
    isopentyl acetate 1.66
    trichloroethylene 0.69
    n-nonanol 0.39
    cyclohexanol 0.44
    benzyl alcohol 1.18
    2-ethylhexanol 0.34
    isooctanol 0.32
    dipropyl ether 1.19
    1,2-dichlorobenzene 0.22
    ethyl lactate 3.91
    propylene carbonate 9.83
    n-methylformamide 52.1
    2-pentanol 0.26
    n-pentane 0.03
    1-propoxy-2-propanol 6.46
    1-methoxy-2-propyl acetate 7.11
    2-(2-methoxypropoxy) propanol 6.27
    mesitylene 0.07
    ε-caprolactone 7.31
    p-cymene 0.2
    epichlorohydrin 11.85
    1,1,1-trichloroethane 0.1
    2-aminoethanol 7.62
    morpholine-4-carbaldehyde 93.3
    sulfolane 57.14
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 4.01
    n-hexyl acetate 1.22
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.73
    sec-butyl acetate 0.71
    tert-butyl acetate 1.2
    decalin 0.01
    glycerin 17.91
    diglyme 20.85
    acrylic acid 8.09
    isopropyl myristate 0.51
    n-butyric acid 2.77
    acetyl acetate 2.03
    di(2-ethylhexyl) phthalate 1.27
    ethyl propionate 1.7
    nitromethane 81.32
    1,2-diethoxyethane 2.94
    benzonitrile 1.89
    trioctyl phosphate 0.74
    1-bromopropane 0.14
    gamma-valerolactone 72.18
    n-decanol 0.3
    triethyl phosphate 1.54
    4-methyl-2-pentanol 0.13
    propionitrile 2.76
    vinylene carbonate 8.9
    1,1,2-trichlorotrifluoroethane 13.08
    DMS 2.71
    cumene 0.07
    2-octanol 0.24
    2-hexanone 1.85
    octyl acetate 0.82
    limonene 0.28
    1,2-dimethoxyethane 23.46
    ethyl orthosilicate 1.05
    tributyl phosphate 0.89
    diacetone alcohol 4.32
    N,N-dimethylaniline 0.92
    acrylonitrile 8.26
    aniline 0.84
    1,3-propanediol 7.63
    bromobenzene 0.09
    dibromomethane 0.15
    1,1,2,2-tetrachloroethane 0.46
    2-methyl-cyclohexyl acetate 1.8
    tetrabutyl urea 2.42
    diisobutyl methanol 0.23
    2-phenylethanol 1.66
    styrene 0.12
    dioctyl adipate 1.51
    dimethyl sulfate 13.24
    ethyl butyrate 2.7
    methyl lactate 10.35
    butyl lactate 3.15
    diethyl carbonate 2.11
    propanediol butyl ether 4.54
    triethyl orthoformate 2.18
    p-tert-butyltoluene 0.18
    methyl 4-tert-butylbenzoate 3.61
    morpholine 16.2
    tert-butylamine 0.24
    n-dodecanol 0.21
    dimethoxymethane 23.79
    ethylene carbonate 5.2
    cyrene 17.48
    2-ethoxyethyl acetate 4.55
    2-ethylhexyl acetate 1.21
    1,2,4-trichlorobenzene 0.37
    4-methylpyridine 3.29
    dibutyl ether 0.43
    2,6-dimethyl-4-heptanol 0.23
    DEF 8.03
    dimethyl isosorbide 17.42
    tetrachloroethylene 0.38
    eugenol 5.22
    triacetin 4.27
    span 80 3.78
    1,4-butanediol 1.92
    1,1-dichloroethane 0.15
    2-methyl-1-pentanol 0.19
    methyl formate 42.53
    2-methyl-1-butanol 0.32
    n-decane 0.03
    butyronitrile 1.71
    3,7-dimethyl-1-octanol 0.25
    1-chlorooctane 0.1
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.38
    tetrahydropyran 2.59
    tert-amyl methyl ether 0.41
    2,5,8-trioxanonane 14.1
    1-hexene 0.06
    2-isopropoxyethanol 3.32
    2,2,2-trifluoroethanol 6.71
    methyl butyrate 2.96

    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