1-(4-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 39698
• Molecular Formular: C11H6ClN3O2
• Molecular Mass: 247.63724
• Monoisotopic Mass: 247.01485413
• SMILES: c1(=O)[nH]c(=O)c(cn1c1ccc(cc1)Cl)C#N
• Canonical SMILES: N#Cc1cn(c2ccc(cc2)Cl)c(=O)[nH]c1=O
• InChI: InChI=1S/C11H6ClN3O2/c12-8-1-3-9(4-2-8)15-6-7(5-13)10(16)14-11(15)17/h1-4,6H,(H,14,16,17)
• InChIKey: UTWHPUGRDCGNEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-(4-chlorophenyl)-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-(4-Chlorophenyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 75837-75-1
• MDL Number: MFCD00172907
• PubChem SID: 161003005
• PubChem CID: 2821948

CALCULATED PROPERTIES

• Acid pKa: 1.4252211
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4975401
• LogD (pH = 7.4): -0.50065774
• Log P: 1.4422468
• Molar Refractivity: 60.502 cm^3
• Polarizability: 22.776968 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 258 °C; 255-258°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%