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

• ChemBase ID: 177193
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1nccc(c1)CCSC(C)C(=O)O
• Canonical SMILES: OC(=O)C(SCCc1ccncc1)C
• InChI: InChI=1S/C10H13NO2S/c1-8(10(12)13)14-7-4-9-2-5-11-6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,12,13)
• InChIKey: LGYLJQDADOUQHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• IUPAC Traditional name: 2-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoic acid
• Synonyms: 2-[[2-(4-Pyridinyl)ethyl]thio]propanoic Acid; S-[2-(4-Pyridyl)ethyl] Thiolactic Acid

Database IDs

• CAS Number: 887407-43-4
• PubChem SID: 164233103
• PubChem CID: 4537118

CALCULATED PROPERTIES

• Acid pKa: 4.0003657
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.342191
• LogD (pH = 7.4): -1.1209276
• Log P: 0.49832848
• Molar Refractivity: 56.8777 cm^3
• Polarizability: 22.14302 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMF; DMSO; Ether; Ethyl Acetate; Methanol
• Apperance: White Crystalline Solid
• Melting Point: 117-118°C