2-(cyclopentylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 261752
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: c1(c(C(=O)O)cccn1)SC1CCCC1
• Canonical SMILES: OC(=O)c1cccnc1SC1CCCC1
• InChI: InChI=1S/C11H13NO2S/c13-11(14)9-6-3-7-12-10(9)15-8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,13,14)
• InChIKey: BGJPFAXRLQDXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(cyclopentylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-(cyclopentylsulfanyl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09733876
• PubChem SID: 164317662
• PubChem CID: 16787117

CALCULATED PROPERTIES

• Acid pKa: 3.699111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93950325
• LogD (pH = 7.4): -0.54029
• Log P: 2.6331916
• Molar Refractivity: 60.7413 cm^3
• Polarizability: 23.31026 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.717

Product Information

• Purity: 95%