8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline

• ChemBase ID: 165033
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c12c(CCN3C1CCC3)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2CCC1
• InChI: InChI=1S/C14H19NO2/c1-16-13-8-10-5-7-15-6-3-4-12(15)11(10)9-14(13)17-2/h8-9,12H,3-7H2,1-2H3
• InChIKey: MVIOZTSBCZNBFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: 8,9-dimethoxy-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline
• Synonyms: 2-Methylphenyl-d7 β-D-Glucopyranosiduronic Acid; o-Cresol-d7 β-D-Glucuronide

Database IDs

• PubChem SID: 162259166
• PubChem CID: 10263398

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1860975
• LogD (pH = 7.4): 0.30059198
• Log P: 2.104753
• Molar Refractivity: 68.0479 cm^3
• Polarizability: 26.398834 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C782002

A labelled metabolite of o-Cresol.

REFERENCES

• Goerge, G., et al.: Xenobiotica, 17, 1293 (1987)