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

• ChemBase ID: 107110
• Molecular Formular: C13H13IN2
• Molecular Mass: 324.16019
• Monoisotopic Mass: 324.01234643
• SMILES: CI.Cc1nccc2c1[nH]c1c2cccc1
• Canonical SMILES: Cc1nccc2c1[nH]c1c2cccc1.CI
• InChI: InChI=1S/C12H10N2.CH3I/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12;1-2/h2-7,14H,1H3;1H3
• InChIKey: SLLYKEUNTKCCRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162105983
• PubChem CID: 25113428

CALCULATED PROPERTIES

• Acid pKa: 13.718027
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4493957
• LogD (pH = 7.4): 1.9892261
• Log P: 2.0045834
• Molar Refractivity: 55.9068 cm^3
• Polarizability: 24.108831 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202594

MP Biomedicals Rare Chemical collection