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

• ChemBase ID: 16936
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c12c3c([nH]c1CCNC2)ccc(c3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CNCCc1[nH]2
• InChI: InChI=1S/C12H14N2/c1-8-2-3-11-9(6-8)10-7-13-5-4-12(10)14-11/h2-3,6,13-14H,4-5,7H2,1H3
• InChIKey: ZZNXMXVBVZSXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 64172-41-4
• MDL Number: MFCD05663532
• PubChem SID: 160980243
• PubChem CID: 3157459

CALCULATED PROPERTIES

• Acid pKa: 16.17971
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.2941729
• LogD (pH = 7.4): -0.1796519
• Log P: 1.8749661
• Molar Refractivity: 58.7312 cm^3
• Polarizability: 23.626608 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.084

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%