2-(pyridin-2-ylsulfanyl)propanoic acid

• ChemBase ID: 24748
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: C(=O)(C(Sc1ncccc1)C)O
• Canonical SMILES: OC(=O)C(Sc1ccccn1)C
• InChI: InChI=1S/C8H9NO2S/c1-6(8(10)11)12-7-4-2-3-5-9-7/h2-6H,1H3,(H,10,11)
• InChIKey: FAAIBCMHMKYUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(pyridin-2-ylsulfanyl)propanoic acid
• Synonyms: 2-(Pyridin-2-ylthio)propanoic acid; 2-(pyridin-2-ylsulfanyl)propanoic acid

Database IDs

• CAS Number: 32002-78-1
• MDL Number: MFCD02255672
• PubChem SID: 160988055
• PubChem CID: 586622

CALCULATED PROPERTIES

• Acid pKa: 2.7229173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2009094
• LogD (pH = 7.4): -1.6319119
• Log P: 0.9994484
• Molar Refractivity: 47.6996 cm^3
• Polarizability: 18.545599 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.276

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%