2,2-dimethyl-1,2-dihydroquinoline

• ChemBase ID: 795966
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c1cc2c(cc1)C=CC(N2)(C)C
• Canonical SMILES: CC1(C)C=Cc2c(N1)cccc2
• InChI: InChI=1S/C11H13N/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-8,12H,1-2H3
• InChIKey: JWSUYSBONRNZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-1,2-dihydroquinoline
• IUPAC Traditional name: 2,2-dimethyl-1H-quinoline
• Synonyms: 2,2-dimethyl-1,2-dihydroquinoline; Quinoline, 1,2-dihydro-2,2-dimethyl-

Database IDs

• CAS Number: 14465-61-3

CALCULATED PROPERTIES

• Acid pKa: 19.33314
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4856102
• LogD (pH = 7.4): 2.504078
• Log P: 2.5043187
• Molar Refractivity: 54.182 cm^3
• Polarizability: 19.8317 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%