(E)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine

• ChemBase ID: 253820
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: n1c(nccc1/C=N/O)C
• Canonical SMILES: Cc1nc(/C=N/O)ccn1
• InChI: InChI=1S/C6H7N3O/c1-5-7-3-2-6(9-5)4-8-10/h2-4,10H,1H3/b8-4+
• InChIKey: TUOSNYDPUOFVCD-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(2-methylpyrimidin-4-yl)methylidene]hydroxylamine
• Synonyms: 2-methylpyrimidine-4-carbaldehyde oxime

Database IDs

• CAS Number: 28840-37-1
• MDL Number: MFCD09702180
• PubChem SID: 164309730
• PubChem CID: 43810463

CALCULATED PROPERTIES

• Acid pKa: 8.262665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0268903
• LogD (pH = 7.4): 0.9721932
• Log P: 1.0277733
• Molar Refractivity: 37.3672 cm^3
• Polarizability: 13.583964 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.85

Product Information

• Purity: 95%