2-Chloromethylpyridine-5-carboxylic acid methyl ester

C₈H₈ClNO₂CAS 49668-90-8185.61 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₈H₈ClNO₂
Molar mass: 185.61 g/mol
Exact mass: 185.0244 Da
logP: 1.61Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

49668-90-8

SMILES

COC(=O)C1=CN=C(C=C1)CCl

InChIKey

UAYKHVMBFFBZFI-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO2/c1-12-8(11)6-2-3-7(4-9)10-5-6/h2-3,5H,4H2,1H3

Weigh it out

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

Names and synonyms

1 names

Methyl 6-(chloromethyl)nicotinate

Work with 2-Chloromethylpyridine-5-carboxylic acid methyl ester

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

Methyl 6-(bromomethyl)nicotinate131803-48-068 % similar 6-Hydroxymethyl-nicotinic acid methyl ester56026-36-968 % similar Methyl 4-(chloromethyl)benzoate34040-64-759 % similar Methyl 6-methylnicotinate5470-70-258 % similar Methyl 6-formylpyridine-3-carboxylate10165-86-357 % similar 6-Fluoronicotinic acid methyl ester1427-06-156 % similar Methyl 6-bromopyridine-3-carboxylate26218-78-056 % similar Methyl 6-methoxynicotinate26218-80-456 % similar

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

Same formula

2-(2-Chlorophenyl)glycine141196-64-7 (αS)-α-Amino-2-chlorobenzeneacetic acid141315-50-6 Ethyl chloronicotinate1452-94-4 2-Amino-5-chloro-3-methylbenzoic acid20776-67-4 Ethyl 6-chloropicolinate21190-89-6 Methyl 2-Chloro-6-methylisonicotinate3998-90-1 Methyl 3-amino-4-chlorobenzoate40872-87-5 Methyl-5-amino-2-chlorobenzoate42122-75-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook