Imidazole-4-acetic acid

HCID 96215CAS 645-65-8

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Basic information

Standard SMILES: O=C(O)Cc1cnc[nH]1
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
Molecular formula: C5H6N2O2
Average molar mass: 126.115 g/mol
Monoisotopic mass: 126.04292743

Names & identifiers

Preferred name: Imidazole-4-acetic acid
IUPAC: (1H-Imidazol-5-yl)acetic acid
English name: Imidazole-4-acetic acid
Molecular formula: C5H6N2O2
Molecular weight: 126.11

Names & synonyms

2-(1H-imidazol-5-yl)acetic acid2-(1H-iMidazol-4-yl)acetic acid2-(1H-IMidazol-5-yl)acetic acid hydrochlorideimidazol-4-ylaceticaciImidazol-4-acetic acidmidazole-4-acetic acidIImidazole-4-acetic acidimidazol-5-ylacetic acidimidazol-4-ylacetic acidImidazolyl-4-acetic acid

Database identifiers

CAS: 645-65-8
PubChem CID: 96215
DTXSID: DTXSID50214751
ChEMBL: CHEMBL1789635、CHEMBL784
ChEBI: CHEBI:16974
UNII: IGZ30Z24EJ
EC Number: 864-440-2
Nikkaji: J38.564F

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 66 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

storage temp.: 2 · 2-8°C
solubility: Soluble in DMSO
form: Solid
Boiling point: 447.3 · 447.3±20.0 °C(Predicted)
Density: 1.426 · 1.426±0.06 g/cm3(Predicted)
Melting point: 217 · 217-219 °C (decomp)
pka: 3.6 · 3.60±0.10(Predicted)
color: White to off-white
InChI: InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)
InChIKey: PRJKNHOMHKJCEJ-UHFFFAOYSA-N
SMILES: C1NC(CC(O)=O)=CN=1
FDA UNII: 30 Z24EJ · IGZ30Z24EJ
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H335-H315
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H335-H315
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Applications

UsesImidazoleacetic acid is an endogenous ligand that stimulates imidazole receptors.

Upstream & downstream products

Downstream products

1H-Imidazole-5-acetamide

Suppliers50 total

宁波振岳医药科技有限公司19817745290 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

咸宁深蓝生物医药研发有限公司18171815831 · [email protected]

上海腾准生物科技有限公司19821570922 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Imidazol-4-ylacetic acid is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has a role as a mouse metabolite. It is a monocarboxylic acid and a member of imidazoles. It is functionally related to an acetic acid. It is a conjugate acid of an imidazol-4-ylacetate. It is a tautomer of an imidazol-5-ylacetic acid and a 2H-imidazol-4-ylacetic acid.