6-(tert-butoxy)pyridine-2-carbaldehyde

• ChemBase ID: 10468
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1c(nc(cc1)OC(C)(C)C)C=O
• Canonical SMILES: O=Cc1cccc(n1)OC(C)(C)C
• InChI: InChI=1S/C10H13NO2/c1-10(2,3)13-9-6-4-5-8(7-12)11-9/h4-7H,1-3H3
• InChIKey: MGCFGUKZOQKUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tert-butoxy)pyridine-2-carbaldehyde
• IUPAC Traditional name: 6-(tert-butoxy)pyridine-2-carbaldehyde
• Synonyms: 6-(tert-Butoxy)-2-formylpyridine; 6-(tert-Butoxy)pyridine-2-carboxaldehyde; 6-tert-Butoxypyridine-2-carboxaldehyde

Database IDs

• CAS Number: 195044-13-4
• MDL Number: MFCD03426051
• PubChem SID: 160973775
• PubChem CID: 2761008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6333373
• LogD (pH = 7.4): 2.6333644
• Log P: 2.6333647
• Molar Refractivity: 50.6822 cm^3
• Polarizability: 19.376526 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 46°C/0.11mm; 46°C/0.15mm

Safety Information

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