3-[(4-bromophenyl)sulfanyl]-2-acetamidopropanoic acid

• ChemBase ID: 43363
• Molecular Formular: C11H12BrNO3S
• Molecular Mass: 318.18688
• Monoisotopic Mass: 316.97212625
• SMILES: C(C(=O)O)(NC(=O)C)CSc1ccc(Br)cc1
• Canonical SMILES: OC(=O)C(NC(=O)C)CSc1ccc(cc1)Br
• InChI: InChI=1S/C11H12BrNO3S/c1-7(14)13-10(11(15)16)6-17-9-4-2-8(12)3-5-9/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: FZPBUFAQZNZYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)sulfanyl]-2-acetamidopropanoic acid
• IUPAC Traditional name: 3-[(4-bromophenyl)sulfanyl]-2-acetamidopropanoic acid
• Synonyms: 2-(Acetamido)-3-[(4-bromophenyl)thio]propanoic acid; 2-(acetylamino)-3-[(4-bromophenyl)sulfanyl]propanoic acid; 2-(Acetylamino)-3-[(4-bromophenyl)sulfanyl]-propanoic acid

Database IDs

• CAS Number: 21462-47-5
• MDL Number: MFCD00869819
• PubChem SID: 162048126
• PubChem CID: 14325119

CALCULATED PROPERTIES

• Acid pKa: 2.9858713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65311944
• LogD (pH = 7.4): -1.6539154
• Log P: 1.8223325
• Molar Refractivity: 69.8664 cm^3
• Polarizability: 27.225523 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 155 °C; 152-155°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%