Methyl 3-amino-5-bromo-2-methylbenzoate

C₉H₁₀BrNO₂CAS 1000342-11-9244.09 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₉H₁₀BrNO₂
Molar mass: 244.09 g/mol
Exact mass: 242.9895 Da
logP: 2.13Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed25% of notifiers
H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation75% of notifiers
H319 Causes serious eye irritation75% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1000342-11-9

SMILES

CC1=C(C=C(C=C1N)Br)C(=O)OC

InChIKey

NMLOSXSDLWFBKT-UHFFFAOYSA-N

InChI

InChI=1S/C9H10BrNO2/c1-5-7(9(12)13-2)3-6(10)4-8(5)11/h3-4H,11H2,1-2H3

Weigh it out

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

Work with Methyl 3-amino-5-bromo-2-methylbenzoate

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 2-amino-4-bromobenzoate135484-83-266 % similar Methyl 2-amino-5-bromobenzoate52727-57-864 % similar Methyl 3-amino-2-methylbenzoate18583-89-659 % similar Methyl 2-amino-3,5-dibromobenzoate606-00-859 % similar Methyl 5-bromo-2-methyl-3-nitrobenzoate220514-28-358 % similar Methyl 5-bromo-2-methylbenzoate79669-50-454 % similar Methyl 3,5-dibromosalicylate21702-79-452 % similar Methyl 3,5-dibromobenzoate51329-15-851 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Dl-beta-(3-bromophenyl)alanine117391-50-1 Ethyl 5-bromo-2-methylpyridine-3-carboxylate129477-21-0 4-Bromophenylalanine14091-15-7 4-Bromo-L-phenylalanine24250-84-8 (2R)-2-Amino-3-(2-bromophenyl)propanoic acid267225-27-4 (S)-3-Amino-3-(3-bromo-phenyl)-propionic acid275826-35-2 (S)-β-Amino-β-(4-bromophenyl)propionic acid275826-36-3 2-Bromophenylalanine42538-40-9

Elsewhere

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