2-[(2-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 244814
• Molecular Formular: C12H8ClNO2S
• Molecular Mass: 265.71542
• Monoisotopic Mass: 264.99642718
• SMILES: c1(c(C(=O)O)cccn1)Sc1c(Cl)cccc1
• Canonical SMILES: OC(=O)c1cccnc1Sc1ccccc1Cl
• InChI: InChI=1S/C12H8ClNO2S/c13-9-5-1-2-6-10(9)17-11-8(12(15)16)4-3-7-14-11/h1-7H,(H,15,16)
• InChIKey: YMCMJFXYOSGRJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(2-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(2-chlorophenyl)thio]nicotinic acid

Database IDs

• MDL Number: MFCD03232638
• PubChem SID: 164300724
• PubChem CID: 2545752

CALCULATED PROPERTIES

• Acid pKa: 3.65168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9453396
• LogD (pH = 7.4): 0.47244668
• Log P: 3.800408
• Molar Refractivity: 68.9597 cm^3
• Polarizability: 26.307123 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.744

Product Information

• Purity: 95%