9-methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase ID: 68003
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: n1(c2CCCC(=O)c2c2ccccc12)C
• Canonical SMILES: Cn1c2ccccc2c2c1CCCC2=O
• InChI: InChI=1S/C13H13NO/c1-14-10-6-3-2-5-9(10)13-11(14)7-4-8-12(13)15/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: HHJUJCWZKJMCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC Traditional name: 9-methyl-2,3-dihydro-1H-carbazol-4-one
• Synonyms: 1,2,3,9-Tetrahydro-9-methyl-4H-carbazole-4-one; 9-Methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one; 1,2,3,4-tetrahydro-9-methylcarbazol-4-one

Database IDs

• CAS Number: 27387-31-1
• MDL Number: MFCD00173748
• PubChem SID: 162033735
• PubChem CID: 598875

CALCULATED PROPERTIES

• Acid pKa: 16.142668
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3676565
• LogD (pH = 7.4): 2.3676565
• Log P: 2.3676565
• Molar Refractivity: 60.3414 cm^3
• Polarizability: 24.031748 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds