1-Methyl-1H-imidazole-4-carboxylic acid

C5H6N2O2CAS 41716-18-1126.11 g/mol

Open in Covalent MOL file
NNOHO
Carboxylic acid

Properties

Molecular formula
C5H6N2O2
Molar mass
126.11 g/mol
Exact mass
126.0429 Da
logP
0.12Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 49 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
41716-18-1
SMILES
CN1C=C(N=C1)C(=O)O
InChIKey
WZTRQGJMMHMFGH-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-7-2-4(5(8)9)6-3-7/h2-3H,1H3,(H,8,9)

Weigh it out

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

Work with 1-Methyl-1H-imidazole-4-carboxylic 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

2,5-Pyrazinedicarboxylic acid122-05-447 % similar 1,5-Dimethyl-1H-pyrazole-3-carboxylic acid5744-59-246 % similar 1-Methyl-1H-imidazole-4,5-dicarboxylic acid19485-38-244 % similar 4,6-Pyrimidine dicarboxylic acid16490-02-144 % similar 4-Bromo-1-methyl-1H-imidazole25676-75-944 % similar 2,5-Pyrazinedicarboxylic acid dihydrate205692-63-342 % similar 3,6-Pyridazinedicarboxylic acid57266-70-342 % similar 1-Methyl-L-histidine332-80-942 % 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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