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

• ChemBase ID: 23730
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1cncc(c1NC(=O)C(C)(C)C)O
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccncc1O
• InChI: InChI=1S/C10H14N2O2/c1-10(2,3)9(14)12-7-4-5-11-6-8(7)13/h4-6,13H,1-3H3,(H,11,12,14)
• InChIKey: HZNFSZMIMUTCGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-hydroxypyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Hydroxy-pyridin-4-yl)-2,2-dimethyl-propionamide; N-(3-Hydroxypyridin-4-yl)pivalamide; 3-Hydroxy-4-(2,2,2-trimethylacetamido)pyridine; N-(3-Hydroxy-pyridin-4-yl)-2,2-dimethyl-propionamide; 3-羟基-4-(2,,2,2-三甲基乙酰胺)吡啶

Database IDs

• CAS Number: 169205-93-0
• MDL Number: MFCD07776841
• PubChem SID: 160987037
• PubChem CID: 10035519

CALCULATED PROPERTIES

• Acid pKa: 7.9878883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0019332
• LogD (pH = 7.4): 1.3702776
• Log P: 1.4892548
• Molar Refractivity: 54.4474 cm^3
• Polarizability: 20.449976 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H14N2O2

DETAILS

Sigma Aldrich - ADE000316

Other Notes
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Legal Information
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