(E)-N-[(1-methyl-1H-pyrrol-2-yl)methylidene]hydroxylamine

• ChemBase ID: 42134
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(c(/C=N/O)ccc1)C
• Canonical SMILES: O/N=C/c1cccn1C
• InChI: InChI=1S/C6H8N2O/c1-8-4-2-3-6(8)5-7-9/h2-5,9H,1H3/b7-5+
• InChIKey: IUPMPNSDKOHWPJ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-[(1-methyl-1H-pyrrol-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: (E)-N-[(1-methylpyrrol-2-yl)methylidene]hydroxylamine
• Synonyms: 1-Methyl-1H-pyrrole-2-carbaldehyde oxime

Database IDs

• CAS Number: 37110-15-9
• MDL Number: MFCD09054061
• PubChem SID: 162046897
• PubChem CID: 9554796

CALCULATED PROPERTIES

• Acid pKa: 12.272363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.917883
• LogD (pH = 7.4): 0.918772
• Log P: 0.91878927
• Molar Refractivity: 35.9967 cm^3
• Polarizability: 13.050319 Å^3
• Polar Surface Area: 37.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C
• Partition Coefficient: 1.365

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%