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

• ChemBase ID: 16514
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c12c3c([nH]c1c(ccc2)C)CCNC3
• Canonical SMILES: Cc1cccc2c1[nH]c1c2CNCC1
• InChI: InChI=1S/C12H14N2/c1-8-3-2-4-9-10-7-13-6-5-11(10)14-12(8)9/h2-4,13-14H,5-7H2,1H3
• InChIKey: SEIGTDMBJJWKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 350680-06-7
• MDL Number: MFCD02127602
• PubChem SID: 160979821
• PubChem CID: 593947

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

Product Information

• Classification: Derivatives & analogs of Natural Compounds