2-({[(4-bromophenyl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 257852
• Molecular Formular: C11H12BrNO3S
• Molecular Mass: 318.18688
• Monoisotopic Mass: 316.97212625
• SMILES: C(=O)(C(SCC(=O)Nc1ccc(Br)cc1)C)O
• Canonical SMILES: CC(C(=O)O)SCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrNO3S/c1-7(11(15)16)17-6-10(14)13-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: CBJPEGRDIKVMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09939542
• PubChem SID: 164313762
• PubChem CID: 24700527

CALCULATED PROPERTIES

• Acid pKa: 3.8497171
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67450345
• LogD (pH = 7.4): -0.91014594
• Log P: 2.3286972
• Molar Refractivity: 71.7501 cm^3
• Polarizability: 27.237032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%