N-(pyrimidin-4-ylmethylidene)hydroxylamine

• ChemBase ID: 237457
• Molecular Formular: C5H5N3O
• Molecular Mass: 123.1127
• Monoisotopic Mass: 123.0432618
• SMILES: n1cnccc1/C=N/O
• Canonical SMILES: O/N=C/c1ccncn1
• InChI: InChI=1S/C5H5N3O/c9-8-3-5-1-2-6-4-7-5/h1-4,9H
• InChIKey: PUVYLIOTFMFXOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrimidin-4-ylmethylidene)hydroxylamine
• IUPAC Traditional name: N-(pyrimidin-4-ylmethylidene)hydroxylamine
• Synonyms: N-(pyrimidin-4-ylmethylidene)hydroxylamine

Database IDs

• MDL Number: MFCD18820951
• PubChem SID: 164293367
• PubChem CID: 5358365

CALCULATED PROPERTIES

• Acid pKa: 7.8914814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44448772
• LogD (pH = 7.4): 0.32544577
• Log P: 0.4462607
• Molar Refractivity: 32.7428 cm^3
• Polarizability: 11.828347 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%