2-tert-butylpyridine-4-carbaldehyde

• ChemBase ID: 804217
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(cc(ncc1)C(C)(C)C)C=O
• Canonical SMILES: O=Cc1ccnc(c1)C(C)(C)C
• InChI: InChI=1S/C10H13NO/c1-10(2,3)9-6-8(7-12)4-5-11-9/h4-7H,1-3H3
• InChIKey: SDZDTMNDMLTMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylpyridine-4-carbaldehyde
• IUPAC Traditional name: 2-tert-butylpyridine-4-carbaldehyde
• Synonyms: 2-TERT-BUTYLISONICOTINALDEHYDE

Database IDs

• CAS Number: 1023812-90-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3958657
• LogD (pH = 7.4): 2.398943
• Log P: 2.3989823
• Molar Refractivity: 48.779 cm^3
• Polarizability: 18.612907 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%