3-[(4-bromophenyl)carbamoyl]propanoic acid

• ChemBase ID: 35101
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: C(=O)(Nc1ccc(Br)cc1)CCC(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CCC(=O)O
• InChI: InChI=1S/C10H10BrNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: MJQBQVIGARYLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(4-bromophenyl)carbamoyl]propanoic acid
• Synonyms: 4-[(4-Bromophenyl)amino]-4-oxobutanoic acid

Database IDs

• CAS Number: 25589-41-7
• MDL Number: MFCD00029841
• PubChem SID: 160998408
• PubChem CID: 2828913

CALCULATED PROPERTIES

• Log P: 1.8045715
• Molar Refractivity: 59.4371 cm^3
• Polarizability: 22.370943 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.3370883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34303102
• LogD (pH = 7.4): -1.6134057

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false