2-chloro-5,8-dimethoxy-4-methylquinoline

• ChemBase ID: 143791
• Molecular Formular: C12H12ClNO2
• Molecular Mass: 237.68218
• Monoisotopic Mass: 237.05565631
• SMILES: Cc1cc(nc2c1c(ccc2OC)OC)Cl
• Canonical SMILES: COc1ccc(c2c1nc(Cl)cc2C)OC
• InChI: InChI=1S/C12H12ClNO2/c1-7-6-10(13)14-12-9(16-3)5-4-8(15-2)11(7)12/h4-6H,1-3H3
• InChIKey: SVTDGXZOUFALGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5,8-dimethoxy-4-methylquinoline
• IUPAC Traditional name: 2-chloro-5,8-dimethoxy-4-methylquinoline
• Synonyms: 2-Chloro-5,8-dimethoxy-4-methylquinoline; 2-chloro-5,8-dimethoxy-4-methylquinoline

Database IDs

• CAS Number: 58868-27-2
• MDL Number: MFCD06668102
• PubChem SID: 162238008
• PubChem CID: 269158

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.153199
• LogD (pH = 7.4): 3.153201
• Log P: 3.153201
• Molar Refractivity: 63.813 cm^3
• Polarizability: 25.667204 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 - CBR00574

Other Notes
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