6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 112127
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: COc1cc2c(cc1OC)C(C)N(C)CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2C)C
• InChI: InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3
• InChIKey: HRSIPKSSEVRSPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: carnegine
• Synonyms: CARNEGINE HYDROCHLORIDE

Database IDs

• CAS Number: 5852-92-6
• PubChem SID: 162097279
• PubChem CID: 22646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0285773
• LogD (pH = 7.4): 0.6483929
• Log P: 2.0557635
• Molar Refractivity: 65.2555 cm^3
• Polarizability: 25.286972 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222670

MP Biomedicals Rare Chemical collection