6-amino-4-chloro-7-ethoxyquinoline-3-carbonitrile

• ChemBase ID: 804555
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(cc2c(cc1N)c(c(cn2)C#N)Cl)OCC
• Canonical SMILES: CCOc1cc2ncc(c(c2cc1N)Cl)C#N
• InChI: InChI=1S/C12H10ClN3O/c1-2-17-11-4-10-8(3-9(11)15)12(13)7(5-14)6-16-10/h3-4,6H,2,15H2,1H3
• InChIKey: WJPAKTRTDVKOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-4-chloro-7-ethoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 6-amino-4-chloro-7-ethoxyquinoline-3-carbonitrile
• Synonyms: 6-AMINO-4-CHLORO-7-ETHOXYQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 848133-87-9

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9608271
• LogD (pH = 7.4): 1.9612467
• Log P: 1.9612521
• Molar Refractivity: 66.4179 cm^3
• Polarizability: 26.155174 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%