chempirical

Methyl 2-amino-4-bromobenzoate

C8H8BrNO2CAS 135484-83-2230.06 g/mol

Open in Covalent MOL file
OOBrH2N
Aryl halideEsterPrimary amine

Properties

Molecular formula
C8H8BrNO2
Molar mass
230.06 g/mol
Exact mass
228.9738 Da
Melting point
78 °C
logP
1.82Crippen estimate
Polar surface area
52.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Identifiers

CAS number
135484-83-2
SMILES
COC(=O)c1ccc(Br)cc1N
InChIKey
MMSODGJNFCCKAZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3

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Names and synonyms

2 names
  • Benzoic acid, 2-amino-4-bromo-, methyl ester
  • 2-Amino-4-bromobenzoic acid methyl ester

Work with Methyl 2-amino-4-bromobenzoate

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 4-bromo-2-methoxybenzoate139102-34-469 % similar Methyl 3-amino-5-bromo-2-methylbenzoate1000342-11-966 % similar Dimethyl 3-aminoterephthalate5372-81-666 % similar Methyl 2,5-dibromobenzoate57381-43-864 % similar Methyl 2-amino-4-chlorobenzoate5900-58-362 % similar Methyl 5-bromo-2-methylbenzoate79669-50-462 % similar Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-962 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-261 % similar

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

Same formula

Methyl 4-amino-3-bromobenzoate106896-49-5 2-Amino-3-bromo-5-methylbenzoic acid13091-43-5 Methyl 6-(bromomethyl)nicotinate131803-48-0 Methyl 2-amino-5-bromobenzoate52727-57-8 4-Nitrophenethyl bromide5339-26-4 Methyl 2-bromo-6-methyl-4-pyridinecarboxylate884494-71-7

Elsewhere

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