1-Methyl-1H-imidazole-2-carboxylic acid

C5H6N2O2CAS 20485-43-2126.11 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 47 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
20485-43-2
SMILES
Cn1ccnc1C(=O)O
InChIKey
WLDPWZQYAVZTTP-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-7-3-2-6-4(7)5(8)9/h2-3H,1H3,(H,8,9)

Weigh it out

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

Names and synonyms

4 names
  • 1H-Imidazole-2-carboxylic acid, 1-methyl-
  • Imidazole-2-carboxylic acid, 1-methyl-
  • 1-Methyl-1H-2-imidazolecarboxylic acid
  • 1-Methylimidazole-2-carboxylic acid

Work with 1-Methyl-1H-imidazole-2-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

Ethyl 1-methylimidazole-2-carboxylate30148-21-150 % similar 1-Methyl-1H-imidazole-4,5-dicarboxylic acid19485-38-249 % similar 2,3-Pyrazinedicarboxylic acid89-01-047 % similar 1-Methyl-1H-pyrrole-2-carboxylic acid6973-60-046 % similar 1-Methyl-1H-imidazole-5-carboxylic acid41806-40-044 % similar 1,1'-Dimethyl-1H,1'H-[2,2']biimidazolyl37570-94-843 % similar 3-Methylpyrazine-2-carboxylic acid41110-28-543 % similar Imidazo[1,2-A]pyridine-8-carboxylic acid133427-08-441 % 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 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 2-Methyl-4,6-pyrimidinedione40497-30-1

Elsewhere

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