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

• ChemBase ID: 35274
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C
• Canonical SMILES: CN1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C13H16N2/c1-9-3-4-12-10(7-9)11-8-15(2)6-5-13(11)14-12/h3-4,7,14H,5-6,8H2,1-2H3
• InChIKey: MUZFLDUALLSEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19686-05-6
• MDL Number: MFCD00452533
• PubChem SID: 160998581
• PubChem CID: 209291

CALCULATED PROPERTIES

• Acid pKa: 16.175154
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2389837
• LogD (pH = 7.4): 1.8876684
• Log P: 2.2580142
• Molar Refractivity: 64.0259 cm^3
• Polarizability: 25.47339 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%
• Classification: Derivatives & analogs of Natural Compounds