4-hydrazinyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 64827
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: [nH]1ccc(nc1=O)NN
• Canonical SMILES: NNc1cc[nH]c(=O)n1
• InChI: InChI=1S/C4H6N4O/c5-8-3-1-2-6-4(9)7-3/h1-2H,5H2,(H2,6,7,8,9)
• InChIKey: ZMYMWRORNQVELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 4-hydrazinyl-1H-pyrimidin-2-one
• Synonyms: 4-Hydrazino-1H-pyrimidin-2-one

Database IDs

• CAS Number: 3310-41-6
• MDL Number: MFCD01749722
• PubChem SID: 162030566
• PubChem CID: 197023

CALCULATED PROPERTIES

• Acid pKa: 9.973581
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5311701
• LogD (pH = 7.4): -1.4711058
• Log P: -1.4692085
• Molar Refractivity: 42.9254 cm^3
• Polarizability: 11.69959 Å^3
• Polar Surface Area: 79.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%