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

• ChemBase ID: 30755
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCNC2
• Canonical SMILES: COc1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C12H14N2O/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
• InChIKey: HWQBIEUTTWNYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 126912-70-7
• MDL Number: MFCD05663531
• PubChem SID: 160994062
• PubChem CID: 424701

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false