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

• ChemBase ID: 36034
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: C1Cc2[nH]c3ccccc3c2CN1C
• Canonical SMILES: CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H14N2/c1-14-7-6-12-10(8-14)9-4-2-3-5-11(9)13-12/h2-5,13H,6-8H2,1H3
• InChIKey: FYHWPFXPFFPQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5094-12-2
• MDL Number: MFCD00460783
• PubChem SID: 160999341
• PubChem CID: 97424

CALCULATED PROPERTIES

• Acid pKa: 15.916617
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.36378002
• LogD (pH = 7.4): 1.3181887
• Log P: 1.7445928
• Molar Refractivity: 58.9847 cm^3
• Polarizability: 23.710604 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%
• Classification: Derivatives & analogs of Natural Compounds