methyl 3-amino-5-bromo-2-chlorobenzoate

• ChemBase ID: 241477
• Molecular Formular: C8H7BrClNO2
• Molecular Mass: 264.50368
• Monoisotopic Mass: 262.93486815
• SMILES: c1(c(c(cc(c1)Br)N)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1Cl)N
• InChI: InChI=1S/C8H7BrClNO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
• InChIKey: SGLZVULGWXAYLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17276527
• PubChem SID: 164297387
• PubChem CID: 63022790

CALCULATED PROPERTIES

• Acid pKa: 19.122961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5205812
• LogD (pH = 7.4): 2.520594
• Log P: 2.5205941
• Molar Refractivity: 55.2113 cm^3
• Polarizability: 20.805887 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%