5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)pentan-1-ol

• ChemBase ID: 804653
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C(CCCCC1c2cc(c(cc2CCN1)OC)OC)O
• Canonical SMILES: COc1cc2C(CCCCCO)NCCc2cc1OC
• InChI: InChI=1S/C16H25NO3/c1-19-15-10-12-7-8-17-14(6-4-3-5-9-18)13(12)11-16(15)20-2/h10-11,14,17-18H,3-9H2,1-2H3
• InChIKey: NVTXDUGHWMXCTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)pentan-1-ol
• IUPAC Traditional name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)pentan-1-ol
• Synonyms: 5-(6,7-DIMETHOXY-1,2,3,4-TETRAHYDRO-ISOQUINOLIN-1-YL)-PENTAN-1-OL

Database IDs

• CAS Number: 148204-34-6

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0540124
• LogD (pH = 7.4): 0.15938571
• Log P: 2.0922654
• Molar Refractivity: 80.2165 cm^3
• Polarizability: 31.429344 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%