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

• ChemBase ID: 804652
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C(CCCC1c2cc(c(cc2CCN1)OC)OC)O
• Canonical SMILES: COc1cc2C(CCCCO)NCCc2cc1OC
• InChI: InChI=1S/C15H23NO3/c1-18-14-9-11-6-7-16-13(5-3-4-8-17)12(11)10-15(14)19-2/h9-10,13,16-17H,3-8H2,1-2H3
• InChIKey: KHQQENQBSOUCAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)butan-1-ol
• Synonyms: 4-(6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-BUTAN-1-OL

Database IDs

• CAS Number: 148204-33-5

CALCULATED PROPERTIES

• Acid pKa: 16.843903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4985697
• LogD (pH = 7.4): -0.28512895
• Log P: 1.6476967
• Molar Refractivity: 75.6155 cm^3
• Polarizability: 29.587914 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%