2-(tert-butylsulfanyl)pyridine-4-carboxylic acid

• ChemBase ID: 247890
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(=O)(c1cc(ncc1)SC(C)(C)C)O
• Canonical SMILES: OC(=O)c1ccnc(c1)SC(C)(C)C
• InChI: InChI=1S/C10H13NO2S/c1-10(2,3)14-8-6-7(9(12)13)4-5-11-8/h4-6H,1-3H3,(H,12,13)
• InChIKey: ZFEKRVIJJMIJBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylsulfanyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(tert-butylsulfanyl)pyridine-4-carboxylic acid
• Synonyms: 2-(tert-butylsulfanyl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11136038
• PubChem SID: 164303800
• PubChem CID: 28412646

CALCULATED PROPERTIES

• Acid pKa: 3.5888536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46905947
• LogD (pH = 7.4): -0.9695935
• Log P: 2.3784568
• Molar Refractivity: 58.1829 cm^3
• Polarizability: 22.190266 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.182

Product Information

• Purity: 95%