N-(5-chloropyridin-3-yl)-2,2-dimethylpropanamide

• ChemBase ID: 23759
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1(cncc(c1)NC(=O)C(C)(C)C)Cl
• Canonical SMILES: Clc1cncc(c1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H13ClN2O/c1-10(2,3)9(14)13-8-4-7(11)5-12-6-8/h4-6H,1-3H3,(H,13,14)
• InChIKey: TXYASGLTJVGMHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloropyridin-3-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-chloropyridin-3-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Chloro-pyridin-3-yl)-2,2-dimethyl-propionamide; N-(5-Chloro-pyridin-3-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 879326-78-0
• MDL Number: MFCD08235141
• PubChem SID: 160987066
• PubChem CID: 24229193

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.342089
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3964453
• LogD (pH = 7.4): 2.3968549
• Log P: 2.396865
• Molar Refractivity: 57.2713 cm^3
• Polarizability: 21.735903 Å^3
• Polar Surface Area: 41.99 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H13ClN2O

DETAILS

Sigma Aldrich - ADE000385

Other Notes
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