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

• ChemBase ID: 15494
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: C(=O)(C(C)(C)C)Nc1c(cncc1)C=O
• Canonical SMILES: O=Cc1cnccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H14N2O2/c1-11(2,3)10(15)13-9-4-5-12-6-8(9)7-14/h4-7H,1-3H3,(H,12,13,15)
• InChIKey: ICMXCEJBHWHTBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-formylpyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-formylpyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Formyl-pyridin-4-yl)-2,2-dimethyl-propionamide; N-(3-formyl-4-pyridinyl)-2,2-dimethylpropanamide; N-(3-Formyl-pyridin-4-yl)-2,2-dimethyl-propionamide; 4-[(2,2-Dimethylpropanoyl)amino]pyridine-3-carboxaldehyde; 4-[(2,2-Dimethylpropanoyl)amino]nicotinaldehyde; 2,2-Dimethyl-N-(3-formylpyridin-4-yl)propanamide

Database IDs

• CAS Number: 86847-71-4
• MDL Number: MFCD03086208
• PubChem SID: 160978801
• PubChem CID: 2779664

CALCULATED PROPERTIES

• Acid pKa: 12.320188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.103989
• LogD (pH = 7.4): 2.154622
• Log P: 2.1553226
• Molar Refractivity: 59.0505 cm^3
• Polarizability: 21.738663 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 62.9-63.1°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Store under Argon
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000283

Other Notes
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