7-(2H3)methoxy-1-methyl-9H-pyrido[3,4-b]indole

• ChemBase ID: 169845
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: c12c3c([nH]c1cc(cc2)OC)c(ncc3)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ccnc1C
• InChI: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3
• InChIKey: BXNJHAXVSOCGBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(^2H₃)methoxy-1-methyl-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 7-(^2H₃)methoxy-1-methyl-9H-pyrido[3,4-b]indole
• Synonyms: 7-(Methoxy-d3)-1-methyl-9H-pyrido[3,4-b]indole; 1-Methyl-7-(methoxy-d3)-β-carboline; Banisterin-d3; Banisterine-d3; Harmin-d3; Leucoharmine-d3; Telepathin-d3; Telepathine-d3; Yagein-d3; Yageine-d3; Harmine-d3

Database IDs

• CAS Number: 1216704-96-9
• PubChem SID: 162263977
• PubChem CID: 46781680

CALCULATED PROPERTIES

• Acid pKa: 13.542986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1702937
• LogD (pH = 7.4): 1.8238173
• Log P: 1.8469121
• Molar Refractivity: 62.37 cm^3
• Polarizability: 26.534254 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H105252

A labelled CNS stimulant.

REFERENCES

• Chen, K.K., et al.: J. Pharmacol. Exp. Ther., 79, 127 (1943)
• DiStefano, S., et al.: J. Pharmacol. Exp. Ther., 174, 456 (1943)