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

• ChemBase ID: 36036
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C1Cc2[nH]c3cc(ccc3c2CN1)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CNCC1
• InChI: InChI=1S/C12H14N2O/c1-15-8-2-3-9-10-7-13-5-4-11(10)14-12(9)6-8/h2-3,6,13-14H,4-5,7H2,1H3
• InChIKey: DDIJCGUGXZYJQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 7-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• Synonyms: 7-Methoxy-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

Database IDs

• MDL Number: MFCD12027462
• PubChem SID: 160999343
• PubChem CID: 25219846

CALCULATED PROPERTIES

• Acid pKa: 15.839431
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9600784
• LogD (pH = 7.4): -0.82051533
• Log P: 1.2038735
• Molar Refractivity: 60.1532 cm^3
• Polarizability: 24.32418 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