4-chloro-6,7-diethoxyquinoline

• ChemBase ID: 268983
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: c12c(cc(c(c1)OCC)OCC)nccc2Cl
• Canonical SMILES: CCOc1cc2c(Cl)ccnc2cc1OCC
• InChI: InChI=1S/C13H14ClNO2/c1-3-16-12-7-9-10(14)5-6-15-11(9)8-13(12)17-4-2/h5-8H,3-4H2,1-2H3
• InChIKey: HIRSCIYUFWGGGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7-diethoxyquinoline
• IUPAC Traditional name: 4-chloro-6,7-diethoxyquinoline
• Synonyms: 4-chloro-6,7-diethoxyquinoline

Database IDs

• MDL Number: MFCD12427465
• PubChem SID: 164324893
• PubChem CID: 43531935

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1209333
• LogD (pH = 7.4): 3.1330614
• Log P: 3.1332185
• Molar Refractivity: 67.2077 cm^3
• Polarizability: 27.52708 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 4.045

Product Information

• Purity: 95%