2-[(4-bromophenyl)formamido]acetic acid

• ChemBase ID: 228321
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: C(=O)(NCC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: O=C(c1ccc(cc1)Br)NCC(=O)O
• InChI: InChI=1S/C9H8BrNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: PTMXKRQZWGCWGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-bromophenyl)formamido]acetic acid
• Synonyms: (4-Bromo-benzoylamino)-acetic acid

Database IDs

• CAS Number: 18815-75-3
• MDL Number: MFCD00466775
• PubChem SID: 164284231
• PubChem CID: 736919

CALCULATED PROPERTIES

• Acid pKa: 2.6632385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4629028
• LogD (pH = 7.4): -2.2090373
• Log P: 1.294298
• Molar Refractivity: 53.7405 cm^3
• Polarizability: 20.389544 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%