N-(4-methylpyridin-2-yl)acetamide

• ChemBase ID: 21443
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: c1(cc(ccn1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1nccc(c1)C
• InChI: InChI=1S/C8H10N2O/c1-6-3-4-9-8(5-6)10-7(2)11/h3-5H,1-2H3,(H,9,10,11)
• InChIKey: QGZHGSGLCZEGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylpyridin-2-yl)acetamide
• IUPAC Traditional name: N-(4-methylpyridin-2-yl)acetamide
• Synonyms: N-(4-Methylpyridin-2-yl)acetamide; N-(4-Methylpyridin-2-yl)acetamide; 2-Acetylamino-4-methylpyridine 98%; 2-Acetamido-4-picoline

Database IDs

• CAS Number: 5327-32-2
• MDL Number: MFCD00234432
• PubChem SID: 160984750
• PubChem CID: 220485

CALCULATED PROPERTIES

• Acid pKa: 12.166135
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0179317
• LogD (pH = 7.4): 1.0999914
• Log P: 1.1011627
• Molar Refractivity: 44.1188 cm^3
• Polarizability: 16.076054 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-166°C; 90-94°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H10N2O

DETAILS

Sigma Aldrich - ADE001301

Other Notes
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