methyl 5-chloro-6-(phenylsulfanyl)pyridine-3-carboxylate

• ChemBase ID: 41182
• Molecular Formular: C13H10ClNO2S
• Molecular Mass: 279.742
• Monoisotopic Mass: 279.01207725
• SMILES: c1(C(=O)OC)cc(c(nc1)Sc1ccccc1)Cl
• Canonical SMILES: COC(=O)c1cnc(c(c1)Cl)Sc1ccccc1
• InChI: InChI=1S/C13H10ClNO2S/c1-17-13(16)9-7-11(14)12(15-8-9)18-10-5-3-2-4-6-10/h2-8H,1H3
• InChIKey: SBVZEAMHMGSABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-6-(phenylsulfanyl)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-chloro-6-(phenylsulfanyl)pyridine-3-carboxylate
• Synonyms: Methyl 5-chloro-6-(phenylsulfanyl)nicotinate

Database IDs

• MDL Number: MFCD03791210
• PubChem SID: 162045945
• PubChem CID: 2763837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1463017
• LogD (pH = 7.4): 4.146302
• Log P: 4.146302
• Molar Refractivity: 73.7288 cm^3
• Polarizability: 28.403246 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 103 °C; 100-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%