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

• ChemBase ID: 148199
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c1ccc(cc1)C(=O)Nc1cc[nH]c(=O)n1
• Canonical SMILES: O=c1[nH]ccc(n1)NC(=O)c1ccccc1
• InChI: InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)
• InChIKey: XBDUZBHKKUFFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxo-1,2-dihydropyrimidin-4-yl)benzamide
• IUPAC Traditional name: N-(2-oxo-1H-pyrimidin-4-yl)benzamide
• Synonyms: N4-Benzoylcytosine; N4-Benzoylcytosine; N4-苯甲酰基胞嘧啶

Database IDs

• CAS Number: 26661-13-2
• MDL Number: MFCD00239434
• PubChem SID: 162242376; 24867302
• PubChem CID: 309343

CALCULATED PROPERTIES

• Acid pKa: 9.478305
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5480082
• LogD (pH = 7.4): 0.5448519
• Log P: 0.5480499
• Molar Refractivity: 58.0628 cm^3
• Polarizability: 21.518534 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H9N3O2

DETAILS

Sigma Aldrich - 436798

Packaging
10 g in glass bottle