methyl 2-amino-3-bromo-5-fluorobenzoate

• ChemBase ID: 277923
• Molecular Formular: C8H7BrFNO2
• Molecular Mass: 248.0490832
• Monoisotopic Mass: 246.96441869
• SMILES: c1(c(c(cc(c1)F)Br)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(F)cc(c1N)Br
• InChI: InChI=1S/C8H7BrFNO2/c1-13-8(12)5-2-4(10)3-6(9)7(5)11/h2-3H,11H2,1H3
• InChIKey: PVUADFGTWZCZTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12159945
• PubChem SID: 164333833
• PubChem CID: 53536958

CALCULATED PROPERTIES

• Acid pKa: 17.121689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7092452
• LogD (pH = 7.4): 2.7092514
• Log P: 2.7092514
• Molar Refractivity: 50.6229 cm^3
• Polarizability: 18.676153 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 3.262

Product Information

• Purity: 95%