2-[(4-bromophenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 233584
• Molecular Formular: C12H14BrNO3
• Molecular Mass: 300.14846
• Monoisotopic Mass: 299.01570531
• SMILES: N(C(=O)c1ccc(cc1)Br)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C12H14BrNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
• InChIKey: OKXWQUBUQJAUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4-bromophenyl)formamido]-3-methylbutanoic acid
• Synonyms: 2-[(4-bromobenzoyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD02914672
• PubChem SID: 164289494
• PubChem CID: 3864136

CALCULATED PROPERTIES

• Acid pKa: 2.9782305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.26805958
• LogD (pH = 7.4): -0.7265773
• Log P: 2.7505577
• Molar Refractivity: 67.23 cm^3
• Polarizability: 25.796778 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%