Molecular formula
C20H20N2O3

SMILES
CCOC(=O)C1=CN(C(=O)N1CC2=CC=CC=C2)CC3=CC=CC=C3

Fragrance
Floral	58.02%
Fruity	51.06%
Grape	47.43%
Sweet	42.61%
Honey	37.89%
Neroli	36.91%
Balsamic	32.2%
Orange	30.07%
Citrus	28.8%
Powdery	27.03%

 

Flavor
Bitter	72.69%
Fruity	31.44%
Odorless	24.36%
Balsam	24.06%
Mild	21.46%
Floral	21.26%
Orange blossom	20.74%
Orange flower	20.4%
Broom	20.36%
Heather	20.2%

 

Odor impact est.
Low

XLogP3-AA
2.9

pKa est.
6.18 (neutral)

Molecular weight
336.4 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
600°C

Flash point

• 220.55 ˚C est.

• NSC641064
• 1H-Imidazole-4-carboxylic acid, 2,3-dihydro-2-oxo-1,3-bis(phenylmethyl)-, ethyl ester
• CHEMBL2006507
• NSC-641064
• NCI60_013756
• ethyl 1,3-dibenzyl-2-oxo-imidazole-4-carboxylate

1H-Imidazole-4-carboxylic acid, 2,3-dihydro-2-oxo-1,3-bis(phenylmethyl)-, ethyl ester (CAS number: ) is primarily used as an intermediate and building block in heterocyclic synthesis for pharmaceutical and chemical development. In medicinal chemistry and drug discovery, it serves as a scaffold for creating imidazole-containing drug-like molecules. It also acts as a ligand precursor for coordination chemistry and metal-catalyzed processes, leveraging the imidazole and carboxylate functionalities. In polymer science and materials research, it can be used to introduce imidazole functionality into polymers or as a derivatizable protected ester that can be transformed later to attach other functional groups. Additionally, it is regarded as a versatile synthetic intermediate for generating diverse heterocyclic compounds and functional materials.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	58.46
methanol	103.29
isopropanol	25.36
water	0.24
ethyl acetate	272.07
n-propanol	51.61
acetone	417.99
n-butanol	40.38
acetonitrile	269.88
DMF	1014.47
toluene	282.75
isobutanol	36.76
1,4-dioxane	180.92
methyl acetate	337.37
THF	522.62
2-butanone	408.83
n-pentanol	35.75
sec-butanol	45.5
n-hexane	1.45
ethylene glycol	14.2
NMP	725.11
cyclohexane	4.22
DMSO	389.96
n-butyl acetate	91.16
n-octanol	8.93
chloroform	1746.48
n-propyl acetate	108.51
acetic acid	197.86
dichloromethane	2286.87
cyclohexanone	425.86
propylene glycol	20.18
isopropyl acetate	119.36
DMAc	1323.17
2-ethoxyethanol	100.84
isopentanol	43.63
n-heptane	1.16
ethyl formate	155.97
1,2-dichloroethane	1211.64
n-hexanol	27.88
2-methoxyethanol	183.76
isobutyl acetate	58.57
tetrachloromethane	53.58
n-pentyl acetate	47.65
transcutol	196.1
n-heptanol	16.13
ethylbenzene	59.49
MIBK	102.07
2-propoxyethanol	86.58
tert-butanol	34.09
MTBE	58.42
2-butoxyethanol	54.03
propionic acid	116.02
o-xylene	86.11
formic acid	108.53
diethyl ether	96.48
m-xylene	77.49
p-xylene	80.87
chlorobenzene	414.6
dimethyl carbonate	251.35
n-octane	0.66
formamide	330.17
cyclopentanone	675.65
2-pentanone	253.67
anisole	149.07
cyclopentyl methyl ether	164.16
gamma-butyrolactone	715.59
1-methoxy-2-propanol	113.89
pyridine	698.29
3-pentanone	262.06
furfural	569.13
n-dodecane	0.71
diethylene glycol	62.45
diisopropyl ether	15.93
tert-amyl alcohol	46.87
acetylacetone	353.73
n-hexadecane	0.85
acetophenone	194.26
methyl propionate	327.12
isopentyl acetate	81.02
trichloroethylene	2478.39
n-nonanol	10.66
cyclohexanol	62.18
benzyl alcohol	141.14
2-ethylhexanol	20.27
isooctanol	15.29
dipropyl ether	25.09
1,2-dichlorobenzene	315.59
ethyl lactate	55.11
propylene carbonate	308.39
n-methylformamide	344.28
2-pentanol	26.86
n-pentane	1.34
1-propoxy-2-propanol	50.35
1-methoxy-2-propyl acetate	114.09
2-(2-methoxypropoxy) propanol	62.86
mesitylene	28.48
ε-caprolactone	294.67
p-cymene	20.94
epichlorohydrin	1171.64
1,1,1-trichloroethane	500.13
2-aminoethanol	35.57
morpholine-4-carbaldehyde	383.21
sulfolane	562.26
2,2,4-trimethylpentane	1.94
2-methyltetrahydrofuran	255.63
n-hexyl acetate	48.17
isooctane	0.86
2-(2-butoxyethoxy)ethanol	68.29
sec-butyl acetate	73.43
tert-butyl acetate	95.86
decalin	3.49
glycerin	40.74
diglyme	181.0
acrylic acid	162.11
isopropyl myristate	19.05
n-butyric acid	141.09
acetyl acetate	186.59
di(2-ethylhexyl) phthalate	32.57
ethyl propionate	113.13
nitromethane	723.52
1,2-diethoxyethane	70.29
benzonitrile	200.88
trioctyl phosphate	16.18
1-bromopropane	283.84
gamma-valerolactone	604.52
n-decanol	8.14
triethyl phosphate	44.31
4-methyl-2-pentanol	19.11
propionitrile	179.82
vinylene carbonate	322.91
1,1,2-trichlorotrifluoroethane	479.6
DMS	120.54
cumene	27.52
2-octanol	9.0
2-hexanone	107.95
octyl acetate	26.29
limonene	26.68
1,2-dimethoxyethane	190.31
ethyl orthosilicate	36.77
tributyl phosphate	23.34
diacetone alcohol	106.28
N,N-dimethylaniline	77.2
acrylonitrile	332.44
aniline	279.26
1,3-propanediol	49.43
bromobenzene	453.41
dibromomethane	1062.76
1,1,2,2-tetrachloroethane	1432.32
2-methyl-cyclohexyl acetate	56.59
tetrabutyl urea	33.87
diisobutyl methanol	12.75
2-phenylethanol	84.99
styrene	102.7
dioctyl adipate	39.75
dimethyl sulfate	377.2
ethyl butyrate	71.53
methyl lactate	118.58
butyl lactate	41.36
diethyl carbonate	58.91
propanediol butyl ether	32.34
triethyl orthoformate	46.25
p-tert-butyltoluene	17.57
methyl 4-tert-butylbenzoate	81.89
morpholine	241.12
tert-butylamine	17.18
n-dodecanol	6.36
dimethoxymethane	377.67
ethylene carbonate	229.74
cyrene	102.06
2-ethoxyethyl acetate	92.03
2-ethylhexyl acetate	62.73
1,2,4-trichlorobenzene	392.83
4-methylpyridine	608.1
dibutyl ether	16.86
2,6-dimethyl-4-heptanol	12.75
DEF	364.66
dimethyl isosorbide	136.34
tetrachloroethylene	701.92
eugenol	77.96
triacetin	79.99
span 80	39.66
1,4-butanediol	22.45
1,1-dichloroethane	771.58
2-methyl-1-pentanol	45.0
methyl formate	303.07
2-methyl-1-butanol	51.77
n-decane	1.1
butyronitrile	121.23
3,7-dimethyl-1-octanol	15.0
1-chlorooctane	9.03
1-chlorotetradecane	4.02
n-nonane	0.85
undecane	0.85
tert-butylcyclohexane	2.33
cyclooctane	1.06
cyclopentanol	77.62
tetrahydropyran	176.79
tert-amyl methyl ether	61.79
2,5,8-trioxanonane	118.08
1-hexene	16.03
2-isopropoxyethanol	65.64
2,2,2-trifluoroethanol	127.02
methyl butyrate	155.92

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