1H-Imidazole-1-acetic acid

C₅H₆N₂O₂CAS 22884-10-2126.11 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₅H₆N₂O₂
Molar mass: 126.11 g/mol
Exact mass: 126.0429 Da
Melting point: 268–269 °C (decomposes)
logP: -0.03Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H315 Causes skin irritation91.3% of notifiers
H318 Causes serious eye damage89.1% of notifiers
H335 May cause respiratory irritation91.3% of notifiers

Aggregated from 46 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

22884-10-2

SMILES

O=C(O)Cn1ccnc1

InChIKey

QAFBDRSXXHEXGB-UHFFFAOYSA-N

InChI

InChI=1S/C5H6N2O2/c8-5(9)3-7-2-1-6-4-7/h1-2,4H,3H2,(H,8,9)

Weigh it out

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

Names and synonyms

5 names

Imidazole-1-acetic acid
Imidazol-1-ylacetic acid
2-(1H-Imidazol-1-yl)acetic acid
(1H-Imidazol-1-yl)acetic acid
2-(1H-Imidazol-3-ium-3-yl)acetate

Work with 1H-Imidazole-1-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.

1H-Imidazole-1-acetic acid hydrochloride87266-37-3Salt

Similar compounds

3-Imidazol-1-yl-propionic acid18999-45-668 % similar Ethyl 2-(1H-imidazol-1-yl)acetate17450-34-949 % similar 1,2,4-Triazole-1-acetic acid28711-29-747 % similar Imidazole-1-ethanol1615-14-144 % similar 1H-Tetrazole-1-acetic acid21732-17-243 % similar 1-Ethylimidazole7098-07-942 % similar Dazoxiben78218-09-441 % similar 1-(2,4-Dichlorophenyl)-2-(1H-imidazol-1-yl)ethanone46503-52-040 % 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 1-Methyl-1H-pyrazole-3-carboxylic acid25016-20-0 2-Furancarboxylic acid hydrazide3326-71-4 5-Methyl-1H-pyrazole-3-carboxylic acid402-61-9 2-Methyl-4,6-pyrimidinedione40497-30-1

Elsewhere

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