N-[(6-methylpyridin-2-yl)methylidene]hydroxylamine

• ChemBase ID: 240036
• Molecular Formular: C7H8N2O
• Molecular Mass: 136.15122
• Monoisotopic Mass: 136.06366289
• SMILES: n1c(/C=N/O)cccc1C
• Canonical SMILES: Cc1cccc(n1)/C=N/O
• InChI: InChI=1S/C7H8N2O/c1-6-3-2-4-7(9-6)5-8-10/h2-5,10H,1H3
• InChIKey: OIKGFMHISSQNRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-methylpyridin-2-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(6-methylpyridin-2-yl)methylidene]hydroxylamine
• Synonyms: N-[(6-methylpyridin-2-yl)methylidene]hydroxylamine

Database IDs

• MDL Number: MFCD04037756
• PubChem SID: 164295946
• PubChem CID: 5385367

CALCULATED PROPERTIES

• Acid pKa: 9.172672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.263328
• LogD (pH = 7.4): 1.2602016
• Log P: 1.2834688
• Molar Refractivity: 38.5131 cm^3
• Polarizability: 14.447537 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%