3-{[1-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl}propanoic acid

• ChemBase ID: 271620
• Molecular Formular: C13H14BrNO4
• Molecular Mass: 328.15856
• Monoisotopic Mass: 327.01061993
• SMILES: C(=O)(C(NC(=O)CCC(=O)O)C)c1ccc(cc1)Br
• Canonical SMILES: CC(C(=O)c1ccc(cc1)Br)NC(=O)CCC(=O)O
• InChI: InChI=1S/C13H14BrNO4/c1-8(15-11(16)6-7-12(17)18)13(19)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,16)(H,17,18)
• InChIKey: KWGXOYPDYCWYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[1-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl}propanoic acid
• Synonyms: 3-{[1-(4-bromophenyl)-1-oxopropan-2-yl]carbamoyl}propanoic acid

Database IDs

• MDL Number: MFCD18089396
• PubChem SID: 164327530
• PubChem CID: 50987528

CALCULATED PROPERTIES

• Acid pKa: 3.877077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03980859
• LogD (pH = 7.4): -1.6373056
• Log P: 1.5879897
• Molar Refractivity: 72.2743 cm^3
• Polarizability: 27.956486 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%