2-chloro-4,7,8-trimethylquinoline

• ChemBase ID: 254421
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: c12nc(cc(c1ccc(c2C)C)C)Cl
• Canonical SMILES: Clc1cc(C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C12H12ClN/c1-7-4-5-10-8(2)6-11(13)14-12(10)9(7)3/h4-6H,1-3H3
• InChIKey: OSCHOKMWJQRQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,7,8-trimethylquinoline
• IUPAC Traditional name: 2-chloro-4,7,8-trimethylquinoline
• Synonyms: 2-chloro-4,7,8-trimethylquinoline

Database IDs

• CAS Number: 950037-24-8
• MDL Number: MFCD09802172
• PubChem SID: 164310331
• PubChem CID: 25528752

CALCULATED PROPERTIES

• Polarizability: 24.18775 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4953113
• LogD (pH = 7.4): 4.4953856
• Log P: 4.4953866
• Molar Refractivity: 60.969 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.273

Product Information

• Purity: 95%