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

• ChemBase ID: 810485
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(O)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: OCC1NCCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C12H17NO3/c1-15-11-5-8-3-4-13-10(7-14)9(8)6-12(11)16-2/h5-6,10,13-14H,3-4,7H2,1-2H3
• InChIKey: JVLGDDNDVOSMSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4356-47-2

CALCULATED PROPERTIES

• Acid pKa: 15.034209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.235413
• LogD (pH = 7.4): -0.5915167
• Log P: 0.6258057
• Molar Refractivity: 61.5045 cm^3
• Polarizability: 24.067806 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%