2-chloro-4-methyl-8-(propan-2-yl)quinoline

• ChemBase ID: 233973
• Molecular Formular: C13H14ClN
• Molecular Mass: 219.70996
• Monoisotopic Mass: 219.08147713
• SMILES: c12nc(cc(c1cccc2C(C)C)C)Cl
• Canonical SMILES: Clc1cc(C)c2c(n1)c(ccc2)C(C)C
• InChI: InChI=1S/C13H14ClN/c1-8(2)10-5-4-6-11-9(3)7-12(14)15-13(10)11/h4-8H,1-3H3
• InChIKey: IQCLKXIOPHJAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-8-(propan-2-yl)quinoline
• IUPAC Traditional name: 2-chloro-8-isopropyl-4-methylquinoline
• Synonyms: 2-chloro-8-isopropyl-4-methylquinoline

Database IDs

• MDL Number: MFCD06336088
• PubChem SID: 164289883
• PubChem CID: 2118094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.713527
• LogD (pH = 7.4): 4.7135525
• Log P: 4.713553
• Molar Refractivity: 65.0774 cm^3
• Polarizability: 26.115946 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 4.752

Product Information

• Purity: 95%