5-chloro-1,2-dihydropyrimidin-2-one

• ChemBase ID: 294455
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: O=c1[nH]cc(cn1)Cl
• Canonical SMILES: Clc1cnc(=O)[nH]c1
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)
• InChIKey: OCSYCDVQABSEPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 5-chloro-1H-pyrimidin-2-one
• Synonyms: 5-Chloro-2-hydroxypyrimidine

Database IDs

• CAS Number: 54326-16-8
• MDL Number: MFCD00129723
• PubChem SID: 180679986
• PubChem CID: 108578

CALCULATED PROPERTIES

• Acid pKa: 8.731299
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.014153385
• LogD (pH = 7.4): -0.0031120311
• Log P: 0.014379202
• Molar Refractivity: 29.8701 cm^3
• Polarizability: 11.031613 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%