3-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 257850
• Molecular Formular: C11H12BrNO3S
• Molecular Mass: 318.18688
• Monoisotopic Mass: 316.97212625
• SMILES: C(=O)(CCSCC(=O)Nc1ccc(Br)cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)Br)CSCCC(=O)O
• InChI: InChI=1S/C11H12BrNO3S/c12-8-1-3-9(4-2-8)13-10(14)7-17-6-5-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
• InChIKey: DWRBFBLHRWMJEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 3-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• Synonyms: 3-({2-[(4-bromophenyl)amino]-2-oxoethyl}thio)propanoic acid

Database IDs

• MDL Number: MFCD09928093
• PubChem SID: 164313760
• PubChem CID: 24689950

CALCULATED PROPERTIES

• Acid pKa: 3.9592488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6558579
• LogD (pH = 7.4): -0.9774741
• Log P: 2.2045016
• Molar Refractivity: 71.8572 cm^3
• Polarizability: 27.23324 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%