N-(4-formylpyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 15493
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(C(C)(C)C)Nc1cnccc1C=O
• Canonical SMILES: O=Cc1ccncc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H14N2O2/c1-11(2,3)10(15)13-9-6-12-5-4-8(9)7-14/h4-7H,1-3H3,(H,13,15)
• InChIKey: DGVSJDANXUJTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-formylpyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(4-formylpyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(4-Formyl-pyridin-3-yl)-2,2-dimethyl-propionamide; N-(4-Formyl-pyridin-3-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 127446-35-9
• MDL Number: MFCD06659002
• PubChem SID: 160978800
• PubChem CID: 1519484

CALCULATED PROPERTIES

• Acid pKa: 11.67916
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1547809
• LogD (pH = 7.4): 2.155294
• Log P: 2.1553226
• Molar Refractivity: 59.0505 cm^3
• Polarizability: 21.7402 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-77°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H14N2O2

DETAILS

Sigma Aldrich - ADE000281

Other Notes
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