sodium 2-{[2-(pyridin-4-yl)ethyl]sulfanyl}propanoate

• ChemBase ID: 177194
• Molecular Formular: C10H12NNaO2S
• Molecular Mass: 233.26255
• Monoisotopic Mass: 233.04864391
• SMILES: c1nccc(c1)CCSC(C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C(SCCc1ccncc1)C.[Na+]
• InChI: InChI=1S/C10H13NO2S.Na/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);/q;+1/p-1
• InChIKey: HXVCAZABVQXHNI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1024357-58-1
• PubChem SID: 164233104
• PubChem CID: 5086736

CALCULATED PROPERTIES

• Acid pKa: 4.0003657
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.342191
• LogD (pH = 7.4): -1.1209276
• Log P: 0.49832848
• Molar Refractivity: 67.7148 cm^3
• Polarizability: 22.027727 Å^3
• Polar Surface Area: 53.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Crystalline Solid
• Melting Point: 226-228°C