Methyl 1H-imidazole-5-carboxylate

C5H6N2O2CAS 17325-26-7126.11 g/mol

Open in Covalent MOL file
OONHN
Ester

Properties

Molecular formula
C5H6N2O2
Molar mass
126.11 g/mol
Exact mass
126.0429 Da
logP
0.20Crippen estimate
Polar surface area
55.0 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 71 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
17325-26-7
SMILES
COC(=O)C1=CN=CN1
InChIKey
DVLGIQNHKLWSRU-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2O2/c1-9-5(8)4-2-6-3-7-4/h2-3H,1H3,(H,6,7)

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Names and synonyms

1 names
  • Methyl 4-imidazolecarboxylate

Work with Methyl 1H-imidazole-5-carboxylate

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 imidazole-4-carboxylate23785-21-962 % similar 1-(1H-Imidazol-4-yl)ethan-1-one61985-25-953 % similar Methyl 2-pyrrolecarboxylate1193-62-050 % similar Methyl pyrimidine-5-carboxylate34253-01-550 % similar Methyl 4-bromo-1H-pyrrole-2-carboxylate934-05-450 % similar Methyl 1H-pyrazole-4-carboxylate51105-90-949 % similar 1H-Imidazole-5-carboxylic acid1072-84-048 % similar Dimethyl 3,5-pyridinedicarboxylate4591-55-348 % 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 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 2-Methyl-4,6-pyrimidinedione40497-30-1

Elsewhere

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