6-chloro-3,4-dihydropyrimidin-4-one

• ChemBase ID: 294456
• Molecular Formular: C4H3ClN2O
• Molecular Mass: 130.53242
• Monoisotopic Mass: 129.99339041
• SMILES: Clc1cc(=O)[nH]cn1
• Canonical SMILES: Clc1nc[nH]c(=O)c1
• InChI: InChI=1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)
• InChIKey: AXFABVAPHSWFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-chloro-3H-pyrimidin-4-one
• Synonyms: 6-Chloro-4-hydroxypyrimidine

Database IDs

• CAS Number: 4765-77-9
• MDL Number: MFCD00233957
• PubChem SID: 180679987
• PubChem CID: 358318

CALCULATED PROPERTIES

• Acid pKa: 11.030048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.111527376
• LogD (pH = 7.4): 0.11143837
• Log P: 0.11152855
• Molar Refractivity: 39.7094 cm^3
• Polarizability: 11.039416 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%