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

• ChemBase ID: 23737
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: n1ccc(c(c1)C1OCCO1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1C1OCCO1
• InChI: InChI=1S/C13H18N2O3/c1-13(2,3)12(16)15-10-4-5-14-8-9(10)11-17-6-7-18-11/h4-5,8,11H,6-7H2,1-3H3,(H,14,15,16)
• InChIKey: CUWJOTJGPLHLPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 773087-36-8
• MDL Number: MFCD06210003
• PubChem SID: 160987044
• PubChem CID: 24229164

CALCULATED PROPERTIES

• Acid pKa: 12.636215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6388648
• LogD (pH = 7.4): 1.773858
• Log P: 1.7759745
• Molar Refractivity: 67.8457 cm^3
• Polarizability: 26.027111 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 - ADE000329

Other Notes
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