3-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid

• ChemBase ID: 13934
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1(CCSCCC(=O)O)ccncc1
• Canonical SMILES: OC(=O)CCSCCc1ccncc1
• InChI: InChI=1S/C10H13NO2S/c12-10(13)4-8-14-7-3-9-1-5-11-6-2-9/h1-2,5-6H,3-4,7-8H2,(H,12,13)
• InChIKey: CQENZGODHXEUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• Synonyms: 3-(2-Pyridin-4-yl-ethylsulfanyl)-propionic acid

Database IDs

• MDL Number: MFCD00457391
• PubChem SID: 160977241
• PubChem CID: 3111375

CALCULATED PROPERTIES

• Acid pKa: 4.1951632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2832665
• LogD (pH = 7.4): -1.188534
• Log P: 0.43539342
• Molar Refractivity: 56.9848 cm^3
• Polarizability: 22.138935 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false