3-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid

• ChemBase ID: 28158
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: c12c([nH]c3c1cc(C(=O)O)cc3)CCC(C2)C(C)(C)C
• Canonical SMILES: OC(=O)c1ccc2c(c1)c1CC(CCc1[nH]2)C(C)(C)C
• InChI: InChI=1S/C17H21NO2/c1-17(2,3)11-5-7-15-13(9-11)12-8-10(16(19)20)4-6-14(12)18-15/h4,6,8,11,18H,5,7,9H2,1-3H3,(H,19,20)
• InChIKey: NXXWVPYKLMIUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
• IUPAC Traditional name: 6-tert-butyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
• Synonyms: 3-tert-Butyl-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid

Database IDs

• MDL Number: MFCD04971518
• PubChem SID: 160991465
• PubChem CID: 2793697

CALCULATED PROPERTIES

• Acid pKa: 3.974421
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.730538
• LogD (pH = 7.4): 1.0910354
• Log P: 4.2645926
• Molar Refractivity: 80.0877 cm^3
• Polarizability: 31.717321 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false