2-(benzylsulfanyl)pyridine-4-carboxylic acid

• ChemBase ID: 262759
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: C(=O)(c1cc(ncc1)SCc1ccccc1)O
• Canonical SMILES: OC(=O)c1ccnc(c1)SCc1ccccc1
• InChI: InChI=1S/C13H11NO2S/c15-13(16)11-6-7-14-12(8-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
• InChIKey: NYKDXIPQSUIQNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(benzylsulfanyl)pyridine-4-carboxylic acid
• Synonyms: 2-(benzylsulfanyl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD01928082
• PubChem SID: 164318669
• PubChem CID: 40573257

CALCULATED PROPERTIES

• Acid pKa: 3.5890443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3471856
• LogD (pH = 7.4): -0.091503486
• Log P: 3.2565262
• Molar Refractivity: 68.8915 cm^3
• Polarizability: 26.248566 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.513

Product Information

• Purity: 95%