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

• ChemBase ID: 29712
• Molecular Formular: C10H13ClN2O2
• Molecular Mass: 228.67542
• Monoisotopic Mass: 228.06655535
• SMILES: c1cnc(c(c1NC(=O)C(C)(C)C)O)Cl
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnc(c1O)Cl
• InChI: InChI=1S/C10H13ClN2O2/c1-10(2,3)9(15)13-6-4-5-12-8(11)7(6)14/h4-5,14H,1-3H3,(H,12,13,15)
• InChIKey: DDZBDCPTLSFIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-3-hydroxypyridin-4-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(2-chloro-3-hydroxypyridin-4-yl)-2,2-dimethylpropanamide
• Synonyms: N-(2-Chloro-3-hydroxypyridin-4-yl)pivalamide; N-(2-Chloro-3-hydroxypyridin-4-yl)pivalamide

Database IDs

• CAS Number: 1021339-26-3
• MDL Number: MFCD10574975
• PubChem SID: 160993019
• PubChem CID: 20269762

CALCULATED PROPERTIES

• Acid pKa: 6.660754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2848933
• LogD (pH = 7.4): 1.5542495
• Log P: 2.3134768
• Molar Refractivity: 60.3135 cm^3
• Polarizability: 22.445158 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C10H13ClN2O2

DETAILS

Sigma Aldrich - ADE000421

Other Notes
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