5,7-dimethyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 269294
• Molecular Formular: C11H15N
• Molecular Mass: 161.2435
• Monoisotopic Mass: 161.12044949
• SMILES: c12c(c(cc(c2)C)C)CCCN1
• Canonical SMILES: Cc1cc2NCCCc2c(c1)C
• InChI: InChI=1S/C11H15N/c1-8-6-9(2)10-4-3-5-12-11(10)7-8/h6-7,12H,3-5H2,1-2H3
• InChIKey: KURFMLFOFWQBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 5,7-dimethyl-1,2,3,4-tetrahydroquinoline
• Synonyms: 5,7-dimethyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09741805
• PubChem SID: 164325204
• PubChem CID: 13219442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8056524
• LogD (pH = 7.4): 2.955042
• Log P: 2.9573238
• Molar Refractivity: 54.2448 cm^3
• Polarizability: 19.744057 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 3.183

Product Information

• Purity: 95%