methyl 2-amino-4-bromo-3-methylbenzoate

• ChemBase ID: 284615
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1(c(c(c(cc1)Br)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1N)C)Br
• InChI: InChI=1S/C9H10BrNO2/c1-5-7(10)4-3-6(8(5)11)9(12)13-2/h3-4H,11H2,1-2H3
• InChIKey: FOCWGRWJOKQCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-bromo-3-methylbenzoate
• IUPAC Traditional name: methyl 2-amino-4-bromo-3-methylbenzoate
• Synonyms: methyl 2-amino-4-bromo-3-methylbenzoate

Database IDs

• MDL Number: MFCD17244231
• PubChem SID: 180670146
• PubChem CID: 22890262

CALCULATED PROPERTIES

• Acid pKa: 18.727743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0799406
• LogD (pH = 7.4): 3.0799704
• Log P: 3.0799708
• Molar Refractivity: 55.4477 cm^3
• Polarizability: 20.537292 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 3.534

Product Information

• Purity: 95%