2-methyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole dihydrochloride

• ChemBase ID: 14200
• Molecular Formular: C12H18Cl2N2
• Molecular Mass: 261.19072
• Monoisotopic Mass: 260.08470395
• SMILES: c12C3C(Nc1cccc2)CCN(C3)C.Cl.Cl
• Canonical SMILES: CN1CCC2C(C1)c1ccccc1N2.Cl.Cl
• InChI: InChI=1S/C12H16N2.2ClH/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12;;/h2-5,10,12-13H,6-8H2,1H3;2*1H
• InChIKey: UYOQLRWPQRXCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole dihydrochloride
• IUPAC Traditional name: 2-methyl-1H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole dihydrochloride
• Synonyms: 2-Methyl-2,3,4,4a,5,9b-hexahydro-1H-pyrido-[4,3-b]indole dihydrochloride

Database IDs

• MDL Number: MFCD00454296
• PubChem SID: 160977507
• PubChem CID: 218295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0689774
• LogD (pH = 7.4): -0.45799223
• Log P: 1.1127118
• Molar Refractivity: 60.1563 cm^3
• Polarizability: 22.528479 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false