3-Imidazol-1-yl-propionic acid

C₆H₈N₂O₂CAS 18999-45-6140.14 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₆H₈N₂O₂
Molar mass: 140.14 g/mol
Exact mass: 140.0586 Da
logP: 0.36Crippen estimate
Polar surface area: 55.1 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 3

Hazards

Danger

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18999-45-6

SMILES

C1=CN(C=N1)CCC(=O)O

InChIKey

VSFNAZLYGOOSEY-UHFFFAOYSA-N

InChI

InChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)

Weigh it out

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

Names and synonyms

1 names

3-(1H-Imidazol-1-yl)propanoic acid

Work with 3-Imidazol-1-yl-propionic 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

Similar compounds

1H-Imidazole-1-acetic acid22884-10-268 % similar 1H-Imidazole-1-acetic acid hydrochloride87266-37-362 % similar Imidazole-1-ethanol1615-14-150 % similar 3-(1H-1,2,4-Triazol-1-yl)propanoic acid76686-84-550 % similar 1-Propylimidazole35203-44-245 % similar Dazoxiben78218-09-445 % similar 3-(2-Methyl-1H-imidazol-1-yl)propanoic acid24647-62-945 % similar Butylimidazole4316-42-143 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,5-Dimethyl-1H-pyrazole-4-carboxylic acid113808-86-9 4,6-Diaminoresorcinol15791-87-4 Methyl 1-methyl-1H-imidazole-5-carboxylate17289-20-2 Methyl 1-methyl-1H-pyrazole-3-carboxylate17827-61-1 Ethyl imidazole-4-carboxylate23785-21-9 5,6-Dimethyluracil26305-13-5 Ethyl 1H-imidazole-2-carboxylate33543-78-1 2,4-Dimethoxypyrimidine3551-55-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook