9-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid

• ChemBase ID: 13016
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: c12c3c(n(c1C(=O)CCC2)CC)ccc(c3)C(=O)O
• Canonical SMILES: CCn1c2C(=O)CCCc2c2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C15H15NO3/c1-2-16-12-7-6-9(15(18)19)8-11(12)10-4-3-5-13(17)14(10)16/h6-8H,2-5H2,1H3,(H,18,19)
• InChIKey: NRVYAFJBOIBMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
• IUPAC Traditional name: 9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxylic acid
• Synonyms: 9-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid; 9-Ethyl-8-oxo-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid

Database IDs

• CAS Number: 354993-58-1
• MDL Number: MFCD02168023
• PubChem SID: 160976323
• PubChem CID: 768661

CALCULATED PROPERTIES

• Acid pKa: 3.9731808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67227757
• LogD (pH = 7.4): -0.79410243
• Log P: 2.5379548
• Molar Refractivity: 72.1922 cm^3
• Polarizability: 28.151375 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false