(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol

• ChemBase ID: 810487
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(O)C1Cc2c(cc(c(c2)OC)OC)CN1
• Canonical SMILES: OCC1NCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C12H17NO3/c1-15-11-4-8-3-10(7-14)13-6-9(8)5-12(11)16-2/h4-5,10,13-14H,3,6-7H2,1-2H3
• InChIKey: WFLGZUQISHZFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol
• IUPAC Traditional name: (6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)methanol
• Synonyms: (6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-3-YL)-METHANOL

Database IDs

• CAS Number: 500765-68-4

CALCULATED PROPERTIES

• Acid pKa: 15.108655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2400568
• LogD (pH = 7.4): -0.5989587
• Log P: 0.6258057
• Molar Refractivity: 61.5045 cm^3
• Polarizability: 24.068253 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%