1,4-dihydropyrimidin-4-one

• ChemBase ID: 104870
• Molecular Formular: C4H4N2O
• Molecular Mass: 96.08736
• Monoisotopic Mass: 96.03236276
• SMILES: O=c1cc[nH]cn1
• Canonical SMILES: O=c1cc[nH]cn1
• 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: 1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 4-pyrimidone
• Synonyms: 4[3H]-Pyrimidone; 4-HYDROXYPYRIMIDINE; 4(3H)-Pyrimidone; 4-Hydroxypyrimidine; 4-Pyrimidinol; 4(3H)-Pyrimidinone; 4-嘧啶醇; 4-羟基嘧啶; 4(3H)-嘧啶酮

Database IDs

• CAS Number: 4562-27-0; 51953-17-4
• EC Number: 257-545-4; 224-932-4
• MDL Number: MFCD00167178
• Beilstein Number: 609975
• PubChem SID: 24880159; 24888457; 162091808
• PubChem CID: 20695

CALCULATED PROPERTIES

• Acid pKa: 8.467495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8992633
• LogD (pH = 7.4): -0.93123376
• Log P: -0.898786
• Molar Refractivity: 24.6592 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

• Melting Point: 163-167 °C; 166-169 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UW7350100
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%; ≥98.0% (NT)
• Empirical Formula (Hill Notation): C4H4N2O

DETAILS

MP Biomedicals - 02157499

Crystalline

Sigma Aldrich - 858064

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 56420

Packaging
5 g in glass bottle