2-tert-butylindolizine-3-carbaldehyde

• ChemBase ID: 78508
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: n12ccccc1cc(c2C=O)C(C)(C)C
• Canonical SMILES: O=Cc1n2ccccc2cc1C(C)(C)C
• InChI: InChI=1S/C13H15NO/c1-13(2,3)11-8-10-6-4-5-7-14(10)12(11)9-15/h4-9H,1-3H3
• InChIKey: KEIBKRMCZZZUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylindolizine-3-carbaldehyde
• IUPAC Traditional name: 2-tert-butylindolizine-3-carbaldehyde
• Synonyms: 2-(tert-Butyl)-3-formylindolizine; 2-(tert-Butyl)indolizine-3-carboxaldehyde

Database IDs

• CAS Number: 83164-31-2
• MDL Number: MFCD08056206
• PubChem SID: 162043274
• PubChem CID: 11287130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7873194
• LogD (pH = 7.4): 2.7873194
• Log P: 2.7873194
• Molar Refractivity: 63.2681 cm^3
• Polarizability: 24.067408 Å^3
• Polar Surface Area: 21.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant