6-tert-butylpyridine-3-carbaldehyde

• ChemBase ID: 804552
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: n1cc(ccc1C(C)(C)C)C=O
• Canonical SMILES: O=Cc1ccc(nc1)C(C)(C)C
• InChI: InChI=1S/C10H13NO/c1-10(2,3)9-5-4-8(7-12)6-11-9/h4-7H,1-3H3
• InChIKey: QOZRGMFRRCQYGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butylpyridine-3-carbaldehyde
• IUPAC Traditional name: 6-tert-butylpyridine-3-carbaldehyde
• Synonyms: 6-TERT-BUTYL-PYRIDINE-3-CARBALDEHYDE

Database IDs

• CAS Number: 391900-69-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3826115
• LogD (pH = 7.4): 2.398772
• Log P: 2.3989823
• Molar Refractivity: 48.779 cm^3
• Polarizability: 18.612728 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%