methyl 2-amino-3-bromo-5-methylbenzoate

• ChemBase ID: 312215
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: c1(c(c(cc(c1)C)Br)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(C)cc(c1N)Br
• InChI: InChI=1S/C9H10BrNO2/c1-5-3-6(9(12)13-2)8(11)7(10)4-5/h3-4H,11H2,1-2H3
• InChIKey: DHWLYKLRXJWJJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-bromo-5-methylbenzoate
• IUPAC Traditional name: methyl 2-amino-3-bromo-5-methylbenzoate
• Synonyms: methyl 2-amino-3-bromo-5-methylbenzoate

Database IDs

• CAS Number: 206551-32-8
• MDL Number: MFCD07439821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0799289
• LogD (pH = 7.4): 3.0799704
• Log P: 3.0799708
• Molar Refractivity: 55.4477 cm^3
• Polarizability: 20.539892 Å^3
• Polar Surface Area: 52.32 Å^2