2-[(2-bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233538
• Molecular Formular: C12H14BrNO3S
• Molecular Mass: 332.21346
• Monoisotopic Mass: 330.98777631
• SMILES: C(=O)(c1c(Br)cccc1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccccc1Br
• InChI: InChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: KQLXHMZMXYSHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2-bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(2-bromobenzoyl)amino]-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD02366130
• PubChem SID: 164289448
• PubChem CID: 3847081

CALCULATED PROPERTIES

• Acid pKa: 2.9946952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04705504
• LogD (pH = 7.4): -0.96073115
• Log P: 2.5144908
• Molar Refractivity: 75.3231 cm^3
• Polarizability: 28.855305 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 1.475

Product Information

• Purity: 95%