UCSF

ZINC34633903

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 13th, 2009 10 No

Popular Name: Urocanic acid Urocanic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 104-98-3 , 6159-48-4 , [104-98-3]

Other Names:

(2E)-3-(1H-imidazol-4-yl)acrylic acid

(2E)-3-(1H-imidazol-4-yl)prop-2-enoic acid

(E)-3-(1H-imidazol-4-yl)-2-propenoic acid

(E)-3-(1H-Imidazol-4-yl)-acrylic acid

(E)-3-(1H-imidazol-5-yl)-2-propenoic acid

(E)-3-(imidazol-4-yl)propenoate; trans-urocanate

104-98-3; C00785; Urocanate; Urocanic acid

104-98-3; trans-urocanate; urocanate; urocanic acid

2-propenoic acid, 3-(1H-imidazol-4-yl)-, (2E)-

2-Propenoic acid, 3-(1H-imidazol-4-yl)-; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-Imidazol-4-ylacrylic acid; 4-Imidazoleacrylic acid; 5-Imidazoleacrylic acid; BRN 0081405; CCRIS 3414; EINECS 203-258-4; Imidazole-4-acrylic acid; Imidazoleacrylic acid; LS-7

2-Propenoic acid, 3-(1H-imidazol-4-yl)-; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-Imidazol-4-ylacrylic acid; 4-Imidazoleacrylic acid; 5-Imidazoleacrylic acid; Imidazole-4-acrylic acid; Imidazoleacrylic acid; Urocanate; Urocanic acid; Urocaninic acid; bmse

3-(1 H -Imidazol-4-yl)-2-propenoic acid

3-(1 H -Imidazol-4-yl)-2-propenoic acid; 4-Imidazoleacrylic acid

3-(1H-Imidazol-4-yl)-2-propenoate; 3-(1H-Imidazol-4-yl)-2-propenoic acid; 3-(1H-Imidazol-4-yl)acrylate; 3-(1H-Imidazol-4-yl)acrylic acid; 3-(4-Imidazolyl)acrylate; 3-(4-Imidazolyl)acrylic acid; 5-Imidazoleacrylate; 5-Imidazoleacrylic acid; Imidazole-4-acr

3-(1H-Imidazol-4-yl)-2-propenoate;3-(1H-Imidazol-4-yl)-2-propenoic acid;3-(1H-Imidazol-4-yl)acrylate;3-(1H-Imidazol-4-yl)acrylic acid;3-(4-Imidazolyl)acrylate;3-(4-Imidazolyl)acrylic acid;5-Imidazoleacrylate;5-Imidazoleacrylic acid;Imidazole-4-acrylate;Im

3-(1H-Imidazol-4-yl)acrylic acid

3-(1H-imidazol-4-yl)prop-2-enoic acid hydrochloride

4-Imidazole acrylic acid dihydrate

4-Imidazoleacrylic acid

4-ImidazoleacrylicAcid

CHEBI:15298

IMIDAZOLYLPROPENOICACI

MFCD00005203

MFCD01593677

MFCD27959388

trans-urocanate

trans-urocanic acid

urocanate

Urocanic acid, 98%

Urocaninic acid

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.04 4.56 -63.35 2 4 0 70 138.126 2 ↓
Hi High (pH 8-9.5) -0.04 4.11 -57.54 1 4 -1 69 137.118 2 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.10e+01 g/l DrugBank-experimental
melting_point 215 < dec KeyOrganics
Mp [°C] 217 - 220 Acros Organics
ALOGPS_SOLUBILITY 4.25e+01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
MP >215°(dec) Matrix Scientific
Purity >95% Matrix Scientific
mechanism Gabaminergic IBScreen Bioactives
UniProt Database Links HALL_DICDI; HUTH1_FUSNN; HUTH2_FUSNN; HUTH_ACIAC; HUTH_ACICJ; HUTH_AGRRH; HUTH_AGRRK; HUTH_AGRT5; HUTH_AGRVS; HUTH_ALKMQ; HUTH_ALKOO; HUTH_ANAD2; HUTH_ANADE; HUTH_ANASK; HUTH_AROAE; HUTH_BACA2; HUTH_BACAA; HUTH_BACAC; HUTH_BACAH; HUTH_BACAN; HUTH_BACC0; H ChEBI
Warnings IRRITANT Matrix Scientific
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
biological_use Shows antineoplastic activity IBScreen Bioactives IBScreen Bioactives
biological_use Sunscreen IBScreen Bioactives

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Analogs ( Draw Identity 99% 90% 80% 70% )