Methyl 5-bromopyridine-3-carboxylate

C₇H₆BrNO₂CAS 29681-44-5216.03 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₇H₆BrNO₂
Molar mass: 216.03 g/mol
Exact mass: 214.9582 Da
logP: 1.63Crippen estimate
Polar surface area: 39.2 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Danger

H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage79.6% of notifiers
H319 Causes serious eye irritation20.4% of notifiers
H335 May cause respiratory irritation98% of notifiers

Aggregated from 49 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

29681-44-5

SMILES

COC(=O)C1=CC(=CN=C1)Br

InChIKey

AAJZXPWBILCHAW-UHFFFAOYSA-N

InChI

InChI=1S/C7H6BrNO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3

Weigh it out

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

Names and synonyms

1 names

Methyl 5-bromonicotinate

Work with Methyl 5-bromopyridine-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

Dimethyl 3,5-pyridinedicarboxylate4591-55-376 % similar Methyl 5-methylpyridine-3-carboxylate29681-45-665 % similar Methyl 3,5-dibromobenzoate51329-15-865 % similar Dimethyl 5-bromoisophthalate51760-21-565 % similar Ethyl 5-bromopyridine-3-carboxylate20986-40-764 % similar Methyl 5-hydroxypyridine-3-carboxylate30766-22-463 % similar Methyl pyrimidine-5-carboxylate34253-01-561 % similar Methyl 4-bromobenzoate619-42-158 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Nitrobenzyl bromide100-11-8 5-Bromo-2-methoxypyridine-3-carbaldehyde103058-87-3 2-(5-Bromopyridin-2-yl)acetic acid192642-85-6 2-Amino-6-bromobenzoic acid20776-48-1 2-Amino-4-bromobenzoic acid20776-50-5 2-Amino-3-bromobenzoic acid20776-51-6 2-Bromo-isonicotinic acid methyl ester26156-48-9 Methyl 6-bromo-2-pyridinecarboxylate26218-75-7

Elsewhere

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