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

• ChemBase ID: 70816
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C1NCCc2cc(c(cc12)OC)OC
• Canonical SMILES: COc1cc2CNCCc2cc1OC
• InChI: InChI=1S/C11H15NO2/c1-13-10-5-8-3-4-12-7-9(8)6-11(10)14-2/h5-6,12H,3-4,7H2,1-2H3
• InChIKey: CEIXWJHURKEBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: heliamine
• Synonyms: 6,7-Dimethoxy-1,2,3,4-tetrahydroisoquinoline; 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 1745-07-9; 2328-12-3
• MDL Number: MFCD00777849; MFCD00012744
• PubChem SID: 162036526
• PubChem CID: 15623

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8272995
• LogD (pH = 7.4): -0.437761
• Log P: 1.2561406
• Molar Refractivity: 55.542 cm^3
• Polarizability: 21.601845 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.32874

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl