7-methoxy-1-methyl-3H,4H-pyrido[3,4-b]indol-9-ium chloride

• ChemBase ID: 107401
• Molecular Formular: C13H23ClN2O
• Molecular Mass: 258.78752
• Monoisotopic Mass: 258.14989105
• SMILES: [Cl-].COC1CCC2C3CCN=C(C)C3[NH2+]C2C1
• Canonical SMILES: COC1CCC2C(C1)[NH2+]C1C2CCN=C1C.[Cl-]
• InChI: InChI=1S/C13H22N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h9-13,15H,3-7H2,1-2H3;1H
• InChIKey: HTJOREYJFHSPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1-methyl-3H,4H-pyrido[3,4-b]indol-9-ium chloride
• IUPAC Traditional name: 7-methoxy-1-methyl-3H,4H-pyrido[3,4-b]indol-9-ium chloride
• Synonyms: HARMALINE HCl

Database IDs

• CAS Number: 6027-98-1
• PubChem SID: 162093512
• PubChem CID: 22381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3423179
• LogD (pH = 7.4): 1.8515329
• Log P: 1.8640789
• Molar Refractivity: 64.1514 cm^3
• Polarizability: 25.286627 Å^3
• Polar Surface Area: 35.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203554

MP Biomedicals Rare Chemical collection