2-chloro-6-methoxy-3-methylquinoline

• ChemBase ID: 121727
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: n1c(c(cc2c1ccc(c2)OC)C)Cl
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)Cl)C
• InChI: InChI=1S/C11H10ClNO/c1-7-5-8-6-9(14-2)3-4-10(8)13-11(7)12/h3-6H,1-2H3
• InChIKey: TVLTWDTZDXOKCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-3-methylquinoline
• IUPAC Traditional name: 2-chloro-6-methoxy-3-methylquinoline
• Synonyms: 2-chloro-6-methoxy-3-methylquinoline

Database IDs

• CAS Number: 123990-76-1
• MDL Number: MFCD02179792
• PubChem SID: 162216080
• PubChem CID: 4914664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3108559
• LogD (pH = 7.4): 3.3108723
• Log P: 3.3108726
• Molar Refractivity: 57.3498 cm^3
• Polarizability: 23.146147 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%; 98%