3-(tert-butylsulfanyl)pyridine-2-carboxylic acid

• ChemBase ID: 163497
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: c1ccnc(c1SC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ncccc1SC(C)(C)C
• InChI: InChI=1S/C10H13NO2S/c1-10(2,3)14-7-5-4-6-11-8(7)9(12)13/h4-6H,1-3H3,(H,12,13)
• InChIKey: UAUIAQFRHBUKPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butylsulfanyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(tert-butylsulfanyl)pyridine-2-carboxylic acid
• Synonyms: 3-tert-Butylthiopicolinic Acid; 3-[(1,1-Dimethylethyl)thio]-2-pyridinecarboxylic Acid; 3-tert-Butylthio-2-carboxypyridine

Database IDs

• CAS Number: 178811-41-1
• PubChem SID: 162257632
• PubChem CID: 11830727

CALCULATED PROPERTIES

• Acid pKa: 0.6815707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.247112
• LogD (pH = 7.4): -1.1265408
• Log P: 0.7520722
• Molar Refractivity: 57.4974 cm^3
• Polarizability: 22.189535 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Beige Solid
• Melting Point: 132-134°C

Safety Information

• Storage Condition: -20°C Freezer