4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 796742
• Molecular Formular: C12H17N
• Molecular Mass: 175.27008
• Monoisotopic Mass: 175.13609955
• SMILES: c1(cc2c(cc1)C(CNC2)(C)C)C
• Canonical SMILES: Cc1ccc2c(c1)CNCC2(C)C
• InChI: InChI=1S/C12H17N/c1-9-4-5-11-10(6-9)7-13-8-12(11,2)3/h4-6,13H,7-8H2,1-3H3
• InChIKey: RBGFTCPAEVUWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,7-trimethyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 4,4,7-trimethyl-2,3-dihydro-1H-isoquinoline
• Synonyms: 4,4,7-TriMethyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 1267391-08-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.32782638
• LogD (pH = 7.4): 0.84818226
• Log P: 2.8278782
• Molar Refractivity: 56.5265 cm^3
• Polarizability: 22.070854 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%