2-[(2,6-dichloropyridin-4-yl)sulfanyl]acetic acid

• ChemBase ID: 10166
• Molecular Formular: C7H5Cl2NO2S
• Molecular Mass: 238.0911
• Monoisotopic Mass: 236.94180477
• SMILES: c1c(nc(cc1SCC(=O)O)Cl)Cl
• Canonical SMILES: OC(=O)CSc1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C7H5Cl2NO2S/c8-5-1-4(2-6(9)10-5)13-3-7(11)12/h1-2H,3H2,(H,11,12)
• InChIKey: RMEPHJNBCRKTHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dichloropyridin-4-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(2,6-dichloropyridin-4-yl)sulfanyl]acetic acid
• Synonyms: 2-[(2,6-Dichloropyridin-4-yl)thio]acetic acid

Database IDs

• CAS Number: 80542-50-3
• MDL Number: MFCD01319299
• PubChem SID: 160973473
• PubChem CID: 2736091

CALCULATED PROPERTIES

• Acid pKa: 2.8332255
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41299716
• LogD (pH = 7.4): -1.2924654
• Log P: 2.1988835
• Molar Refractivity: 54.6244 cm^3
• Polarizability: 20.71387 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-146°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false