1H-Imidazole-5-acetic acid

C5H6N2O2CAS 645-65-8126.11 g/mol

Open in Covalent MOL file
OHONHN
Carboxylic acid

Properties

Molecular formula
C5H6N2O2
Molar mass
126.11 g/mol
Exact mass
126.0429 Da
Melting point
217–219 °C (decomposes)
logP
0.04Crippen estimate
Polar surface area
66.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
645-65-8
SMILES
O=C(O)Cc1cnc[nH]1
InChIKey
PRJKNHOMHKJCEJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c8-5(9)1-4-2-6-3-7-4/h2-3H,1H2,(H,6,7)(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

15 names · show all
  • Imidazole-4-acetic acid
  • 1H-Imidazole-4-acetic acid
  • Imidazole-4(or 5)-acetic acid
  • Imidazoleacetic acid
  • (Imidazol-4-yl)acetic acid
  • Imidazol-4(5)-ylacetic acid
  • NSC 60104
  • (3H-Imidazol-4-yl)acetic acid
  • I-4-AA
  • 4-(Carboxymethyl)-1H-imidazole
  • (1H-Imidazol-4-yl)acetic acid
  • 2-(1H-Imidazol-5-yl)acetic acid
  • Imidazole-5-acetic acid
  • 2-(1H-Imidazol-4-yl)acetic acid
  • 5-(2-Carboxymethyl)imidazole

Work with 1H-Imidazole-5-acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Imidazoleacetic acid hydrochloride3251-69-2Salt

Similar compounds

Histidylglycine2578-58-751 % similar D-Histidine351-50-850 % similar DL-Histidine4998-57-650 % similar Histidine71-00-150 % similar 2-(Pyrimidin-5-yl)acetic acid5267-07-248 % similar 4-Imidazolemethanol822-55-948 % similar L-Histidine hydrochloride (1:?)1007-42-746 % similar D-Histidine hydrochloride6341-24-846 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 1H-pyrazole-3-carboxylate15366-34-4 1-Methyl-1H-pyrazole-5-carboxylic acid16034-46-1 Methyl 1H-imidazole-5-carboxylate17325-26-7 1-Methyl-1H-imidazole-2-carboxylic acid20485-43-2 1H-Imidazole-1-acetic acid22884-10-2 1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-0 2-Furancarboxylic acid hydrazide3326-71-4 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-9

Elsewhere

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