7-methoxy-1-methyl-9H-pyrido[3,4-b]indole; iodomethane

• ChemBase ID: 109309
• Molecular Formular: C14H15IN2O
• Molecular Mass: 354.18617
• Monoisotopic Mass: 354.02291111
• SMILES: CI.COc1ccc2c([nH]c3c2ccnc3C)c1
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ccnc1C.CI
• InChI: InChI=1S/C13H12N2O.CH3I/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;1-2/h3-7,15H,1-2H3;1H3
• InChIKey: YVRMAEPTYDRNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole; iodomethane
• IUPAC Traditional name: harmine; methyl iodide
• Synonyms: HARMINE METHYL IODIDE

Database IDs

• PubChem SID: 162106281
• PubChem CID: 25113429

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: 26.53343 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210575

MP Biomedicals Rare Chemical collection