2-chloro-6-(pyridin-2-ylsulfanyl)pyridine-4-carboxylic acid

• ChemBase ID: 244184
• Molecular Formular: C11H7ClN2O2S
• Molecular Mass: 266.70348
• Monoisotopic Mass: 265.99167615
• SMILES: n1c(Sc2ncccc2)cc(C(=O)O)cc1Cl
• Canonical SMILES: Clc1nc(Sc2ccccn2)cc(c1)C(=O)O
• InChI: InChI=1S/C11H7ClN2O2S/c12-8-5-7(11(15)16)6-10(14-8)17-9-3-1-2-4-13-9/h1-6H,(H,15,16)
• InChIKey: LZBBMHSHWHLQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(pyridin-2-ylsulfanyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(pyridin-2-ylsulfanyl)pyridine-4-carboxylic acid
• Synonyms: 2-chloro-6-(pyridin-2-ylsulfanyl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06208650
• PubChem SID: 164300094
• PubChem CID: 43166622

CALCULATED PROPERTIES

• Acid pKa: 3.587526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4655153
• LogD (pH = 7.4): 0.041587383
• Log P: 3.2091813
• Molar Refractivity: 68.1776 cm^3
• Polarizability: 25.504442 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.442

Product Information

• Purity: 95%