1-[(3,4-dimethoxyphenyl)methyl]-6-(2H3)methoxy-7-methoxyisoquinoline hydrochloride

• ChemBase ID: 176231
• Molecular Formular: C20H22ClNO4
• Molecular Mass: 375.84598
• Monoisotopic Mass: 375.12373587
• SMILES: c1(cc2c(cc1OC)c(ncc2)Cc1ccc(c(c1)OC)OC)OC.Cl
• Canonical SMILES: COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC.Cl
• InChI: InChI=1S/C20H21NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-8,10-12H,9H2,1-4H3;1H
• InChIKey: UOTMYNBWXDUBNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-6-(^2H₃)methoxy-7-methoxyisoquinoline hydrochloride
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-6-(^2H₃)methoxy-7-methoxyisoquinoline hydrochloride
• Synonyms: 1-[(3,4-Dimethoxyphenyl)methyl]-6-(methoxy-d3)-7-methoxyisoquinoline Hydro-chloride; Artegodan-d3; Cepaverin-d3; Cerebid-d3; Cerespan-d3; Dynovas-d3; Optenyl-d3; Vasal-d3; Vasospan-d3; Papaverine-d3 Hydrochloride

Database IDs

• CAS Number: 113718-66-4
• PubChem SID: 164232141
• PubChem CID: 71434289

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4896507
• LogD (pH = 7.4): 3.062748
• Log P: 3.080075
• Molar Refractivity: 95.5175 cm^3
• Polarizability: 38.3678 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: 210-213°C

Safety Information

• Storage Condition: Amber Vial, Refrigerator

DETAILS

Toronto Research Chemicals - P190502

Smooth muscle relaxant found in opium. Vasodilator (cerebral).

REFERENCES

• Kaplan, D., et al.: Biochem. J., 201, 605 (1982)
• Hifnawy, M.S., et al.: Anal. Profiles Drug Subs., 17, 367 (1988)