8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 120285
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCNC2.Cl
• Canonical SMILES: COc1ccc2c(c1)c1CNCCc1[nH]2.Cl
• InChI: InChI=1S/C12H14N2O.ClH/c1-15-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11;/h2-3,6,13-14H,4-5,7H2,1H3;1H
• InChIKey: TZNMKSPLMCNRBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• Synonyms: 8-methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole hydrochloride

Database IDs

• PubChem SID: 162214638
• PubChem CID: 24194373

CALCULATED PROPERTIES

• Acid pKa: 16.244326
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.95815
• LogD (pH = 7.4): -0.8097158
• Log P: 1.2038735
• Molar Refractivity: 60.1532 cm^3
• Polarizability: 24.324566 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds