N-[4-(1,3-dioxolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 23736
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: c1ncc(c(c1)C1OCCO1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cnccc1C1OCCO1
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)12(16)15-10-8-14-5-4-9(10)11-17-6-7-18-11/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)
• InChIKey: KURMNELUHRJXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1,3-dioxolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[4-(1,3-dioxolan-2-yl)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(4-[1,3]Dioxolan-2-yl-pyridin-3-yl)-2,2-dimethyl-propionamide; N-(4-[1,3]Dioxolan-2-yl-pyridin-3-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 869735-24-0
• MDL Number: MFCD07776835
• PubChem SID: 160987043
• PubChem CID: 24229163

CALCULATED PROPERTIES

• Acid pKa: 11.953923
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7563089
• LogD (pH = 7.4): 1.7757084
• Log P: 1.7759745
• Molar Refractivity: 67.8457 cm^3
• Polarizability: 26.028221 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C13H18N2O3

DETAILS

Sigma Aldrich - ADE000328

Other Notes
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