2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 90210
• Molecular Formular: C5H3N3O2
• Molecular Mass: 137.09622
• Monoisotopic Mass: 137.02252635
• SMILES: [nH]1c(=O)[nH]cc(c1=O)C#N
• Canonical SMILES: N#Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)
• InChIKey: HAUXRJCZDHHADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 5-cyanouracil
• Synonyms: 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile; Uracil-5-carbonitrile; 5-Cyanouracil; 2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile; 5-Cyanouracil; 5-氰基尿嘧啶

Database IDs

• CAS Number: 5428-41-1; 4425-56-3
• MDL Number: MFCD00051958
• Beilstein Number: 5707
• PubChem SID: 162077048
• PubChem CID: 78145

CALCULATED PROPERTIES

• Acid pKa: 2.2536612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9655664
• LogD (pH = 7.4): -2.987725
• Log P: -1.0434324
• Molar Refractivity: 31.0229 cm^3
• Polarizability: 11.408966 Å^3
• Polar Surface Area: 81.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C dec.; 278-280°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A

Product Information

• Purity: 95+%; 97%