2-[(2,4-dichlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233542
• Molecular Formular: C12H13Cl2NO3S
• Molecular Mass: 322.20752
• Monoisotopic Mass: 320.99931964
• SMILES: c1(C(=O)NC(C(=O)O)CCSC)c(cc(cc1)Cl)Cl
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H13Cl2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
• InChIKey: FSUHFQWXNRHQLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(2,4-dichlorobenzoyl)amino]-4-(methylthio)butanoic acid

Database IDs

• CAS Number: 65054-77-5
• MDL Number: MFCD04621497
• PubChem SID: 164289452
• PubChem CID: 3471471

CALCULATED PROPERTIES

• Acid pKa: 3.3709292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.83847165
• LogD (pH = 7.4): -0.45625702
• Log P: 2.9538274
• Molar Refractivity: 77.3099 cm^3
• Polarizability: 29.843449 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%