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

• ChemBase ID: 181990
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c12C(c3cc(c(cc3)O)OC)NCCc2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccc(c(c1)OC)O
• InChI: InChI=1S/C18H21NO4/c1-21-15-9-12(4-5-14(15)20)18-13-10-17(23-3)16(22-2)8-11(13)6-7-19-18/h4-5,8-10,18-20H,6-7H2,1-3H3
• InChIKey: JENMGPOBQLZJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methoxyphenol
• IUPAC Traditional name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-2-methoxyphenol

Database IDs

• PubChem SID: 164237900
• PubChem CID: 606154

CALCULATED PROPERTIES

• Acid pKa: 9.931707
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08208604
• LogD (pH = 7.4): 1.6348481
• Log P: 2.4520833
• Molar Refractivity: 88.2689 cm^3
• Polarizability: 34.315834 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds