2-[(3-bromophenyl)formamido]acetic acid

• ChemBase ID: 233359
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: C(=O)(NCC(=O)O)c1cc(Br)ccc1
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C9H8BrNO3/c10-7-3-1-2-6(4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: SPMZGXLKQBBVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)formamido]acetic acid
• IUPAC Traditional name: [(3-bromophenyl)formamido]acetic acid
• Synonyms: [(3-bromobenzoyl)amino]acetic acid

Database IDs

• CAS Number: 57728-60-6
• MDL Number: MFCD00460118
• PubChem SID: 164289269
• PubChem CID: 787887

CALCULATED PROPERTIES

• Acid pKa: 2.6509545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4730695
• LogD (pH = 7.4): -2.209745
• Log P: 1.294298
• Molar Refractivity: 53.7405 cm^3
• Polarizability: 20.389736 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 1.718

Product Information

• Purity: 95%