Methyl 5-bromo-6-chloropyridine-3-carboxylate

C₇H₅BrClNO₂CAS 78686-77-8250.48 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₇H₅BrClNO₂
Molar mass: 250.48 g/mol
Exact mass: 248.9192 Da
logP: 2.28Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed60% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled60% of notifiers
H335 May cause respiratory irritation100% 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

78686-77-8

SMILES

COC(=O)C1=CC(=C(N=C1)Cl)Br

InChIKey

WINGWVOUOFMOJQ-UHFFFAOYSA-N

InChI

InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3

Weigh it out

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Names and synonyms

1 names

Methyl 5-bromo-6-chloronicotinate

Work with Methyl 5-bromo-6-chloropyridine-3-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

Methyl 6-chloro-5-nitro-3-pyridinecarboxylate59237-53-561 % similar 5-Bromo-6-chloropyridine-3-carboxylic acid29241-62-157 % similar Methyl 2-chloropyrimidine-5-carboxylate287714-35-657 % similar Methyl 3,5-dibromo-4-methylbenzoate74896-66-554 % similar Methyl 5-bromopyridine-3-carboxylate29681-44-553 % similar Methyl 3,5-dibromo-4-hydroxybenzoate41727-47-353 % similar Dimethyl 3,5-pyridinedicarboxylate4591-55-351 % similar 1,4-Dimethyl 2-bromo-1,4-benzenedicarboxylate18643-86-251 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Bromo-3-chloro-2-pyridinecarboxylic acid methyl ester1214336-41-0 2-Amino-4-bromo-5-chlorobenzoic acid150812-32-1 2-(Bromomethyl)-4-chloro-1-nitrobenzene31577-25-0 Methyl 5-bromo-2-chloronicotinate78686-79-0 Methyl 5-bromo-2-chloro-4-pyridinecarboxylate886365-28-2

Elsewhere

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