6-amino-5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 114716
• Molecular Formular: C4H4ClN3O2
• Molecular Mass: 161.54646
• Monoisotopic Mass: 160.99920406
• SMILES: [nH]1c(c(c(=O)[nH]c1=O)Cl)N
• Canonical SMILES: Nc1[nH]c(=O)[nH]c(=O)c1Cl
• InChI: InChI=1S/C4H4ClN3O2/c5-1-2(6)7-4(10)8-3(1)9/h(H4,6,7,8,9,10)
• InChIKey: SPEJHKMQDKKCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-chloro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-chloro-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-Amino-5-chloro-1H-pyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD03308757
• PubChem SID: 162100667
• PubChem CID: 595027

CALCULATED PROPERTIES

• Acid pKa: 7.9535184
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.69723755
• LogD (pH = 7.4): -0.8013875
• Log P: -0.6957047
• Molar Refractivity: 43.6966 cm^3
• Polarizability: 12.80827 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.725

Product Information

• Purity: 95+%