2-[(4-chloropyridin-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 250693
• Molecular Formular: C11H13ClN2O3S
• Molecular Mass: 288.75052
• Monoisotopic Mass: 288.03354097
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1cc(ccn1)Cl
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cc(Cl)ccn1
• InChI: InChI=1S/C11H13ClN2O3S/c1-18-5-3-8(11(16)17)14-10(15)9-6-7(12)2-4-13-9/h2,4,6,8H,3,5H2,1H3,(H,14,15)(H,16,17)
• InChIKey: HQULMZKCASMIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloropyridin-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(4-chloropyridin-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-{[(4-chloropyridin-2-yl)carbonyl]amino}-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD07686079
• PubChem SID: 164306603
• PubChem CID: 16226798

CALCULATED PROPERTIES

• Acid pKa: 3.2631707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7004286
• LogD (pH = 7.4): -1.9158175
• Log P: 1.5179607
• Molar Refractivity: 69.9762 cm^3
• Polarizability: 27.048815 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%