3-chloro-2-(chloromethyl)-4-methylquinoline hydrochloride

• ChemBase ID: 244228
• Molecular Formular: C11H10Cl3N
• Molecular Mass: 262.5628
• Monoisotopic Mass: 260.98788237
• SMILES: n1c(c(c(c2c1cccc2)C)Cl)CCl.Cl
• Canonical SMILES: ClCc1nc2ccccc2c(c1Cl)C.Cl
• InChI: InChI=1S/C11H9Cl2N.ClH/c1-7-8-4-2-3-5-9(8)14-10(6-12)11(7)13;/h2-5H,6H2,1H3;1H
• InChIKey: GPLQWAVBVGCDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(chloromethyl)-4-methylquinoline hydrochloride
• IUPAC Traditional name: 3-chloro-2-(chloromethyl)-4-methylquinoline hydrochloride
• Synonyms: 3-chloro-2-(chloromethyl)-4-methylquinoline hydrochloride

Database IDs

• CAS Number: 37781-33-2
• MDL Number: MFCD07290105
• PubChem SID: 164300138
• PubChem CID: 16246596

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9165134
• LogD (pH = 7.4): 3.9170735
• Log P: 3.9170804
• Molar Refractivity: 59.17 cm^3
• Polarizability: 24.236908 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 3.887

Product Information

• Purity: 95%
• Salt Data: HCl