N-(2-oxo-1,2-dihydropyrimidin-4-yl)acetamide

• ChemBase ID: 150632
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: CC(=O)Nc1cc[nH]c(=O)n1
• Canonical SMILES: CC(=O)Nc1cc[nH]c(=O)n1
• InChI: InChI=1S/C6H7N3O2/c1-4(10)8-5-2-3-7-6(11)9-5/h2-3H,1H3,(H2,7,8,9,10,11)
• InChIKey: IJCKBIINTQEGLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-1,2-dihydropyrimidin-4-yl)acetamide
• IUPAC Traditional name: N-(2-oxo-1H-pyrimidin-4-yl)acetamide
• Synonyms: N4-Acetylcytosine; N(4)-Acetylcytosine; N-(2-Oxo-1,2-dihydropyriMidin-4-yl)acetaMide; N4-乙酰胞嘧啶; N(4),9-乙酰胞核嘧啶

Database IDs

• CAS Number: 14631-20-0
• MDL Number: MFCD00134466
• Beilstein Number: 138451
• PubChem SID: 162244793; 24863528
• PubChem CID: 99309

CALCULATED PROPERTIES

• Acid pKa: 9.4785385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.306167
• LogD (pH = 7.4): -1.3093208
• Log P: -1.3061244
• Molar Refractivity: 37.3923 cm^3
• Polarizability: 14.054937 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: NaOH: soluble25 mg/mL, clear, almost colorless
• Melting Point: >300 °C(lit.); >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%; 99%
• Grade: purum
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C6H7N3O2

DETAILS

Sigma Aldrich - 377910

Packaging
25 g in poly bottle