5-chloro-6-hydroxy-4,5-dihydropyrimidin-4-one

• ChemBase ID: 90717
• Molecular Formular: C4H3ClN2O2
• Molecular Mass: 146.53182
• Monoisotopic Mass: 145.98830503
• SMILES: N1=C(C(C(=O)N=C1)Cl)O
• Canonical SMILES: ClC1C(=NC=NC1=O)O
• InChI: InChI=1S/C4H3ClN2O2/c5-2-3(8)6-1-7-4(2)9/h1-2H,(H,6,7,8,9)
• InChIKey: WWXOASYAWAXCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-hydroxy-4,5-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-chloro-6-hydroxy-5H-pyrimidin-4-one
• Synonyms: 5-Chloro-4,5-dihydro-6-hydroxy-4-oxopyrimidine; 5-Chloro-4,5-dihydro-4-oxopyrimidin-6-ol; 5-Chloro-6-hydroxypyrimidin-4(5H)-one

Database IDs

• PubChem SID: 162104871
• PubChem CID: 45080286

CALCULATED PROPERTIES

• Acid pKa: 3.1912682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6380916
• LogD (pH = 7.4): -3.799794
• Log P: -0.35240388
• Molar Refractivity: 29.5756 cm^3
• Polarizability: 11.4344 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant