4-chloro-5,8-dimethoxyquinoline-3-carbonitrile

• ChemBase ID: 260199
• Molecular Formular: C12H9ClN2O2
• Molecular Mass: 248.66506
• Monoisotopic Mass: 248.03525522
• SMILES: c12c(ncc(c1Cl)C#N)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1c(Cl)c(C#N)cn2)OC
• InChI: InChI=1S/C12H9ClN2O2/c1-16-8-3-4-9(17-2)12-10(8)11(13)7(5-14)6-15-12/h3-4,6H,1-2H3
• InChIKey: XUMPXASXBIBARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,8-dimethoxyquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-5,8-dimethoxyquinoline-3-carbonitrile
• Synonyms: 4-chloro-5,8-dimethoxyquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09929734
• PubChem SID: 164316109
• PubChem CID: 22466535

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2756987
• LogD (pH = 7.4): 2.275699
• Log P: 2.275699
• Molar Refractivity: 63.4321 cm^3
• Polarizability: 25.715319 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.715

Product Information

• Purity: 95%