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

• ChemBase ID: 42216
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c12[nH]c3c(c1CCCC2=O)cccc3
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H11NO/c14-11-7-3-5-9-8-4-1-2-6-10(8)13-12(9)11/h1-2,4,6,13H,3,5,7H2
• InChIKey: PDZIFGIQUYFQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 2,3,4,9-tetrahydrocarbazol-1-one
• Synonyms: 2,3,4,9-Tetrahydro-1H-carbazol-1-one; 2,3,4,9-tetrahydro-1H-carbazol-1-one 95%

Database IDs

• CAS Number: 3456-99-3
• MDL Number: MFCD00220067
• PubChem SID: 162046979
• PubChem CID: 285865

CALCULATED PROPERTIES

• Acid pKa: 12.355949
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2998877
• LogD (pH = 7.4): 2.2998836
• Log P: 2.299888
• Molar Refractivity: 55.2907 cm^3
• Polarizability: 22.269718 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165 °C; 164-165°C; 169 - 171°C
• Hydrophobicity(logP): 2.523

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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