2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 79245
• Molecular Formular: C13H11NO2S
• Molecular Mass: 245.29694
• Monoisotopic Mass: 245.0510496
• SMILES: S(c1c(cccn1)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ncccc1C(=O)O
• InChI: InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
• InChIKey: VEZNUKVMXCLWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(4-methylphenyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(4-Methylphenyl)thio]pyridine-3-carboxylic acid; 2-[(4-Methylphenyl)sulphanyl]pyridine-3-carboxylic acid; 3-Carboxy-2-[(4-methylphenyl)thio]pyridine; 2-[(4-Methylphenyl)thio]nicotinic acid

Database IDs

• CAS Number: 955-53-3
• MDL Number: MFCD00052111
• PubChem SID: 162044008
• PubChem CID: 725031

CALCULATED PROPERTIES

• Acid pKa: 3.654257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.855561
• LogD (pH = 7.4): 0.38215718
• Log P: 3.7097847
• Molar Refractivity: 69.1961 cm^3
• Polarizability: 26.16269 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-221°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 97%