2-chloro-6,7-dimethoxy-4-methylquinoline

• ChemBase ID: 143792
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: Cc1cc(nc2c1cc(c(c2)OC)OC)Cl
• Canonical SMILES: COc1cc2nc(Cl)cc(c2cc1OC)C
• InChI: InChI=1S/C12H12ClNO2/c1-7-4-12(13)14-9-6-11(16-3)10(15-2)5-8(7)9/h4-6H,1-3H3
• InChIKey: JWSDOYINPAVDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6,7-dimethoxy-4-methylquinoline
• IUPAC Traditional name: 2-chloro-6,7-dimethoxy-4-methylquinoline
• Synonyms: 2-chloro-6,7-dimethoxy-4-methylquinoline; 2-Chloro-6,7-dimethoxy-4-methylquinoline

Database IDs

• CAS Number: 697793-63-8
• MDL Number: MFCD09055412
• PubChem SID: 162238009
• PubChem CID: 28065347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1530898
• LogD (pH = 7.4): 3.1531997
• Log P: 3.153201
• Molar Refractivity: 63.813 cm^3
• Polarizability: 25.656324 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H12ClNO2

DETAILS

Sigma Aldrich - CBR00591

Other Notes
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