4-[(1E)-(hydroxyimino)methyl]pyrimidin-2-amine

• ChemBase ID: 253632
• Molecular Formular: C5H6N4O
• Molecular Mass: 138.12734
• Monoisotopic Mass: 138.05416083
• SMILES: c1(nc(/C=N/O)ccn1)N
• Canonical SMILES: Nc1nc(/C=N/O)ccn1
• InChI: InChI=1S/C5H6N4O/c6-5-7-2-1-4(9-5)3-8-10/h1-3,10H,(H2,6,7,9)/b8-3+
• InChIKey: YSJYHXRCLPGGOR-FPYGCLRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-(hydroxyimino)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[(1E)-(hydroxyimino)methyl]pyrimidin-2-amine
• Synonyms: 2-aminopyrimidine-4-carbaldehyde oxime

Database IDs

• MDL Number: MFCD09040793
• PubChem SID: 164309542
• PubChem CID: 16227937

CALCULATED PROPERTIES

• Acid pKa: 8.239574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.29402074
• LogD (pH = 7.4): 0.23726301
• Log P: 0.29612076
• Molar Refractivity: 37.3892 cm^3
• Polarizability: 12.993388 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.71

Product Information

• Purity: 95%