2-chloro-3-(chloromethyl)-7-methoxyquinoline

• ChemBase ID: 234966
• Molecular Formular: C11H9Cl2NO
• Molecular Mass: 242.10126
• Monoisotopic Mass: 241.00611927
• SMILES: n1c(c(cc2c1cc(cc2)OC)CCl)Cl
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CCl)Cl
• InChI: InChI=1S/C11H9Cl2NO/c1-15-9-3-2-7-4-8(6-12)11(13)14-10(7)5-9/h2-5H,6H2,1H3
• InChIKey: ICHNEESGHIDYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(chloromethyl)-7-methoxyquinoline
• IUPAC Traditional name: 2-chloro-3-(chloromethyl)-7-methoxyquinoline
• Synonyms: 2-chloro-3-(chloromethyl)-7-methoxyquinoline

Database IDs

• CAS Number: 73863-49-7
• MDL Number: MFCD04971675
• PubChem SID: 164290876
• PubChem CID: 2512529

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3846872
• LogD (pH = 7.4): 3.3846931
• Log P: 3.3846931
• Molar Refractivity: 62.1755 cm^3
• Polarizability: 25.040503 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 3.636

Product Information

• Purity: 95%; 98%