6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 23936
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: [nH]1c2c(c3c1c(ccc3)C)CNCC2.Cl
• Canonical SMILES: Cc1cccc2c1[nH]c1c2CNCC1.Cl
• InChI: InChI=1S/C12H14N2.ClH/c1-8-3-2-4-9-10-7-13-6-5-11(10)14-12(8)9;/h2-4,13-14H,5-7H2,1H3;1H
• InChIKey: IWQNFXZCHVCFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: 6-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole hydrochloride
• Synonyms: 6-Methyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b] indole hydrochloride

Database IDs

• MDL Number: MFCD09997552
• PubChem SID: 160987243
• PubChem CID: 21952753

CALCULATED PROPERTIES

• Acid pKa: 16.250404
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.2968951
• LogD (pH = 7.4): -0.1962619
• Log P: 1.8749661
• Molar Refractivity: 58.7312 cm^3
• Polarizability: 23.627874 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false