chempirical

2-Amino-3-bromo-5-methylbenzoic acid

C8H8BrNO2CAS 13091-43-5230.06 g/mol

Open in Covalent MOL file
BrNH2OOH
Aryl halideCarboxylic acidPrimary amine

Properties

Molecular formula
C8H8BrNO2
Molar mass
230.06 g/mol
Exact mass
228.9738 Da
logP
2.04Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1

Identifiers

CAS number
13091-43-5
SMILES
CC1=CC(=C(C(=C1)Br)N)C(=O)O
InChIKey
LCMZECCEEOQWLQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO2/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3H,10H2,1H3,(H,11,12)

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Work with 2-Amino-3-bromo-5-methylbenzoic acid

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

2-Amino-3,5-dibromobenzoic acid609-85-867 % similar 2-Bromo-4-methylbenzoic acid7697-27-059 % similar 2-Amino-3-bromobenzoic acid20776-51-657 % similar 2,6-Dibromo-4-methylaniline6968-24-756 % similar 2-Amino-5-methylbenzoic acid2941-78-851 % similar 2,5-Dibromo-1,4-benzenedicarboxylic acid13731-82-350 % similar 2-Bromo-4,6-dimethylbenzenamine41825-73-450 % similar 2-Amino-4-methylbenzoic acid2305-36-449 % similar

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

Same formula

Methyl 4-amino-3-bromobenzoate106896-49-5 Methyl 6-(bromomethyl)nicotinate131803-48-0 Methyl 2-amino-4-bromobenzoate135484-83-2 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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