4-chloro-6-methoxy-2-methylquinoline

• ChemBase ID: 14520
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c12c(nc(cc2Cl)C)ccc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)c(Cl)cc(n2)C
• InChI: InChI=1S/C11H10ClNO/c1-7-5-10(12)9-6-8(14-2)3-4-11(9)13-7/h3-6H,1-2H3
• InChIKey: WABDZSKKLDCIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methoxy-2-methylquinoline
• IUPAC Traditional name: 4-chloro-6-methoxy-2-methylquinoline
• Synonyms: 4-chloro-6-methoxy-2-methylquinoline; 4-Chloro-6-methoxy-2-methyl-quinoline

Database IDs

• CAS Number: 50593-73-2
• MDL Number: MFCD00093863
• PubChem SID: 160977827
• PubChem CID: 610114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6902711
• LogD (pH = 7.4): 2.7084076
• Log P: 2.7086442
• Molar Refractivity: 55.8388 cm^3
• Polarizability: 23.095636 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.573

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%