6-chloro-2-(methylsulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 286152
• Molecular Formular: C7H6ClNO2S
• Molecular Mass: 203.64604
• Monoisotopic Mass: 202.98077712
• SMILES: c1(c(nc(cc1)Cl)SC)C(=O)O
• Canonical SMILES: CSc1nc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C7H6ClNO2S/c1-12-6-4(7(10)11)2-3-5(8)9-6/h2-3H,1H3,(H,10,11)
• InChIKey: AEKOIJWVAYFEBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(methylsulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-(methylsulfanyl)pyridine-3-carboxylic acid
• Synonyms: 6-chloro-2-(methylsulfanyl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18343703
• PubChem SID: 180671683
• PubChem CID: 63379918

CALCULATED PROPERTIES

• Acid pKa: 3.66816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6304816
• LogD (pH = 7.4): -0.8579721
• Log P: 2.4600527
• Molar Refractivity: 50.0958 cm^3
• Polarizability: 18.691885 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%