Methyl isonicotinate
Properties
- Molecular formula
- C7H7NO2
- Molar mass
- 137.14 g/mol
- Exact mass
- 137.0477 Da
- Melting point
- 16.1 °C
- Boiling point
- 208 °C
- logP
- 0.87Crippen estimate
- Polar surface area
- 39.2 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 1
Hazards
Warning
- H315 Causes skin irritation93% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation91.2% of notifiers
Aggregated from 57 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
2459-09-8SMILES
COC(=O)c1ccncc1InChIKey
OLXYLDUSSBULGU-UHFFFAOYSA-NInChI
InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 4-Pyridinecarboxylic acid, methyl ester
- Isonicotinic acid, methyl ester
- Methyl 4-pyridinecarboxylate
- 4-Methoxycarbonylpyridine
- 4-Carbomethoxypyridine
- NSC 18257
Work with Methyl isonicotinate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Dimethyl terephthalate120-61-671 % similar
Methyl pyridazine-4-carboxylate34231-77-163 % similar
4,4′-Dimethyl [1,1′-biphenyl]-4,4′-dicarboxylate792-74-563 % similar
Methyl benzoate93-58-363 % similar
Methyl nicotinate93-60-761 % similar
Methyl pyrimidine-5-carboxylate34253-01-561 % similar
Dimethyl 3,5-pyridinedicarboxylate4591-55-359 % similar
Methyl p-toluate99-75-259 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.