2-chloro-4-methyl-6H,7H,8H-cyclopenta[g]quinoline

• ChemBase ID: 143790
• Molecular Formular: C13H12ClN
• Molecular Mass: 217.69408
• Monoisotopic Mass: 217.06582707
• SMILES: Cc1cc(nc2c1cc1c(c2)CCC1)Cl
• Canonical SMILES: Clc1cc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C13H12ClN/c1-8-5-13(14)15-12-7-10-4-2-3-9(10)6-11(8)12/h5-7H,2-4H2,1H3
• InChIKey: PPGREYUBXFOZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-6H,7H,8H-cyclopenta[g]quinoline
• IUPAC Traditional name: 2-chloro-4-methyl-6H,7H,8H-cyclopenta[g]quinoline
• Synonyms: 2-chloro-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline; 2-Chloro-4-methyl-7,8-dihydro-6H-cyclopenta[g]quinoline

Database IDs

• CAS Number: 361982-79-8
• MDL Number: MFCD02648284
• PubChem SID: 162238007
• PubChem CID: 24215804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.476148
• LogD (pH = 7.4): 4.476228
• Log P: 4.476229
• Molar Refractivity: 63.7678 cm^3
• Polarizability: 25.291649 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H12ClN

DETAILS

Sigma Aldrich - CBR00561

Other Notes
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Legal Information
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