2-tert-butyl-1H-indole

• ChemBase ID: 42734
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: c1([nH]c2c(c1)cccc2)C(C)(C)C
• Canonical SMILES: CC(c1cc2c([nH]1)cccc2)(C)C
• InChI: InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3
• InChIKey: WVPGIDWFLXGCLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-indole
• IUPAC Traditional name: 2-tert-butyl-1H-indole
• Synonyms: 2-(tert-Butyl)-1H-indole

Database IDs

• CAS Number: 1805-65-8
• MDL Number: MFCD04004060
• PubChem SID: 162047497
• PubChem CID: 594166

CALCULATED PROPERTIES

• Acid pKa: 16.236717
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.5370653
• LogD (pH = 7.4): 3.5370653
• Log P: 3.5370653
• Molar Refractivity: 55.6879 cm^3
• Polarizability: 22.957811 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 76 °C; 75-76°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%