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

• ChemBase ID: 246585
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: c12c([nH]c3c1cccc3)CCC(=O)C2
• Canonical SMILES: O=C1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C12H11NO/c14-8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-4,13H,5-7H2
• InChIKey: MTTUMRIEUVCVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,9-tetrahydro-1H-carbazol-3-one
• IUPAC Traditional name: 1,2,4,9-tetrahydrocarbazol-3-one
• Synonyms: 4,9-Dihydro-1H-carbazol-3(2H)-one; 2,3,4,9-tetrahydro-1H-carbazol-3-one

Database IDs

• CAS Number: 51145-61-0
• MDL Number: MFCD01924656
• PubChem SID: 164302495
• PubChem CID: 10867037

CALCULATED PROPERTIES

• Acid pKa: 14.58501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.109138
• LogD (pH = 7.4): 2.109138
• Log P: 2.109138
• Molar Refractivity: 55.2996 cm^3
• Polarizability: 22.279488 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.585

Product Information

• Purity: 95%; 95+%