Methyl 2-chloropyrimidine-4-carboxylate

C₆H₅ClN₂O₂CAS 149849-94-5172.57 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₆H₅ClN₂O₂
Molar mass: 172.57 g/mol
Exact mass: 172.0040 Da
logP: 0.92Crippen estimate
Polar surface area: 52.1 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin60% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled60% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

149849-94-5

SMILES

COC(=O)c1ccnc(Cl)n1

InChIKey

GGTNGWOGJHJQCL-UHFFFAOYSA-N

InChI

InChI=1S/C6H5ClN2O2/c1-11-5(10)4-2-3-8-6(7)9-4/h2-3H,1H3

Weigh it out

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

Names and synonyms

2 names

4-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester
2-Chloropyrimidine-4-carboxylic acid methyl ester

Work with Methyl 2-chloropyrimidine-4-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

Dimethyl 2,6-pyridinedicarboxylate5453-67-863 % similar Methyl 4-chloropicolinate24484-93-359 % similar Methyl 6-chloropicolinate6636-55-158 % similar Dimethyl 2,2'-bipyridine-6,6'-dicarboxylate142593-07-557 % similar Pyrimidine-4-carboxylic acid methyl ester2450-08-056 % similar Methyl 4-chloro-2-pyridinecarboxylate hydrochloride176977-85-855 % similar 6-Methylpyridine-2-carboxylic acid methyl ester13602-11-454 % similar 2-Chloropyrimidine-4-carboxylic acid149849-92-353 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 6-chloropyridazine-4-carboxylate1093860-48-0 5-Chloro-2-methyl-3-nitropyridine1211533-93-5 2-Chloro-4-nitroaniline121-87-9 5-Chloro-2-nitroaniline1635-61-6 2-Chloro-3-methyl-5-nitropyridine22280-56-4 6-Chloro-2-methyl-3-nitropyridine22280-60-0 2-Chloro-4-methyl-5-nitropyridine23056-33-9 2-Chloro-4-methyl-3-nitropyridine23056-39-5

Elsewhere

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