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

• ChemBase ID: 37472
• Molecular Formular: C13H13NO
• Molecular Mass: 199.24842
• Monoisotopic Mass: 199.09971404
• SMILES: c1(ccc2c(c1)c1c([nH]2)C(=O)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C13H13NO/c1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,14H,2-4H2,1H3
• InChIKey: ITWUGZSJDMBOPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-methyl-2,3,4,9-tetrahydrocarbazol-1-one
• Synonyms: 6-Methyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

Database IDs

• CAS Number: 3449-48-7
• MDL Number: MFCD00220361
• PubChem SID: 161000779
• PubChem CID: 607984

CALCULATED PROPERTIES

• Acid pKa: 12.617428
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8133092
• LogD (pH = 7.4): 2.8133068
• Log P: 2.8133092
• Molar Refractivity: 60.3319 cm^3
• Polarizability: 24.034328 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.022

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%