9-methyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-4-one

• ChemBase ID: 798701
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: c1ccc2c(c1)N(C1CCCC(=O)C21)C
• Canonical SMILES: O=C1CCCC2C1c1ccccc1N2C
• InChI: InChI=1S/C13H15NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6,11,13H,4,7-8H2,1H3
• InChIKey: MOVJGLJCNVYGBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-4-one
• IUPAC Traditional name: 9-methyl-2,3,4a,9a-tetrahydro-1H-carbazol-4-one
• Synonyms: 1,2,3,4a,9,9a-hexahydro-9-methyl-4h-carbazole-4-one

Database IDs

• CAS Number: 117290-74-1

CALCULATED PROPERTIES

• Acid pKa: 15.171272
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5591207
• LogD (pH = 7.4): 2.5607734
• Log P: 2.5607944
• Molar Refractivity: 60.5997 cm^3
• Polarizability: 22.972672 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%