ethyl 4,6-dichloro-2-(methylsulfanyl)quinoline-3-carboxylate

• ChemBase ID: 91864
• Molecular Formular: C13H11Cl2NO2S
• Molecular Mass: 316.20294
• Monoisotopic Mass: 314.98875496
• SMILES: n1c(c(c(c2c1ccc(c2)Cl)Cl)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(SC)nc2c(c1Cl)cc(cc2)Cl
• InChI: InChI=1S/C13H11Cl2NO2S/c1-3-18-13(17)10-11(15)8-6-7(14)4-5-9(8)16-12(10)19-2/h4-6H,3H2,1-2H3
• InChIKey: NRGNGBKXHHRCBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dichloro-2-(methylsulfanyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dichloro-2-(methylsulfanyl)quinoline-3-carboxylate
• Synonyms: 4,6-Dichloro-3-(ethoxycarbonyl)-2-(methylthio)quinoline; Ethyl 4,6-dichloro-2-(methylsulphanyl)quinoline; Ethyl 4,6-dichloro-2-(methylthio)quinoline-3-carboxylate

Database IDs

• CAS Number: 227958-96-5
• MDL Number: MFCD00276616
• PubChem SID: 162078562
• PubChem CID: 2736409

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9219484
• LogD (pH = 7.4): 4.9219494
• Log P: 4.9219494
• Molar Refractivity: 79.4352 cm^3
• Polarizability: 31.89005 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%