4-[(hydroxyimino)methyl]-1,2-dihydropyrimidin-2-one

• ChemBase ID: 43647
• Molecular Formular: C5H5N3O2
• Molecular Mass: 139.1121
• Monoisotopic Mass: 139.03817642
• SMILES: n1c(=O)[nH]ccc1/C=N/O
• Canonical SMILES: O/N=C/c1cc[nH]c(=O)n1
• InChI: InChI=1S/C5H5N3O2/c9-5-6-2-1-4(8-5)3-7-10/h1-3,10H,(H,6,8,9)/b7-3+
• InChIKey: XBWGLAJSRHRQSF-XVNBXDOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(hydroxyimino)methyl]-1,2-dihydropyrimidin-2-one; 4-[(1E)-(hydroxyimino)methyl]-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-[(hydroxyimino)methyl]-1H-pyrimidin-2-one; 4-[(1E)-(hydroxyimino)methyl]-1H-pyrimidin-2-one
• Synonyms: 4-[(hydroxyimino)methyl]-1,2-dihydropyrimidin-2-one; 4-[(Hydroxyimino)methyl]pyrimidin-2(1H)-one; 2-Oxo-1,2-dihydropyrimidine-4-carboxaldehyde oxime; 2-Oxo-1,2-dihydro-4-pyrimidinecarbaldehyde oxime

Database IDs

• CAS Number: 7460-56-2
• MDL Number: MFCD02685605; MFCD00235030
• PubChem SID: 162048410
• PubChem CID: 5706728

CALCULATED PROPERTIES

• Acid pKa: 8.235719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.29198873
• LogD (pH = 7.4): -0.35006216
• Log P: -0.29118088
• Molar Refractivity: 34.2333 cm^3
• Polarizability: 12.433422 Å^3
• Polar Surface Area: 74.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 °C; 216°C
• Hydrophobicity(logP): -1.296

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%