1-methoxy-9H-pyrido[2,3-b]indol-1-ium methyl sulfate

• ChemBase ID: 172813
• Molecular Formular: C13H14N2O5S
• Molecular Mass: 310.32566
• Monoisotopic Mass: 310.06234256
• SMILES: c1ccc2c(c1)c1c([nH]2)[n+](ccc1)OC.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].CO[n+]1cccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H10N2O.CH4O4S/c1-15-14-8-4-6-10-9-5-2-3-7-11(9)13-12(10)14;1-5-6(2,3)4/h2-8H,1H3;1H3,(H,2,3,4)
• InChIKey: UGTANKHURIUUEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-9H-pyrido[2,3-b]indol-1-ium methyl sulfate
• IUPAC Traditional name: 1-methoxy-9H-pyrido[2,3-b]indol-1-ium methyl sulfate(1-)
• Synonyms: 1-Methoxy-1H-pyrido[2,3-b]indole Methyl Sulfate Salt; 1-Methoxy-α-carboline Methyl Sulfate Salt

Database IDs

• CAS Number: 26391-88-8
• PubChem SID: 164228723
• PubChem CID: 46782145

CALCULATED PROPERTIES

• Acid pKa: 11.64941
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2587138
• LogD (pH = 7.4): -0.258735
• Log P: -0.25871354
• Molar Refractivity: 59.2495 cm^3
• Polarizability: 24.328756 Å^3
• Polar Surface Area: 28.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M261265

Intermediate in the preparation of α-Carboline derivatives