3,4-dihydropyrimidin-4-one

• ChemBase ID: 63281
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: c1(=O)[nH]cncc1
• Canonical SMILES: O=c1ccnc[nH]1
• InChI: InChI=1S/C4H4N2O/c7-4-1-2-5-3-6-4/h1-3H,(H,5,6,7)
• InChIKey: DNCYBUMDUBHIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: pyrimidone
• Synonyms: 4(3H)-Pyrimidinone; Hydroxypyrimidine; Pyrimidinone; Pyrimidone; Pyrimidin-4(3H)-one; Pyrimidin-4(1H)-one; Pyrimidin-4-ol; 4-Hydroxypyrimidine; Pyrimidin-4(3H)-one 98%

Database IDs

• CAS Number: 51953-17-4; 4562-27-0
• MDL Number: MFCD00006664
• PubChem SID: 162029020
• PubChem CID: 20695
• Wikipedia Title: Pyrimidone

CALCULATED PROPERTIES

• Acid pKa: 11.7516165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5579487
• LogD (pH = 7.4): -0.5578019
• Log P: -0.55778265
• Molar Refractivity: 24.8592 cm^3
• Polarizability: 9.101085 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White to light yellow powder
• Melting Point: 163-168 °C; 166-169°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false
• Main Hazard: Respiratory system, eye, skin irritation

Product Information

• Purity: >95%; 95+%