N-(azepan-2-ylidene)hydroxylamine

• ChemBase ID: 81326
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1/C(=N\O)/CCCCC1
• Canonical SMILES: O/N=C\1/CCCCCN1
• InChI: InChI=1S/C6H12N2O/c9-8-6-4-2-1-3-5-7-6/h9H,1-5H2,(H,7,8)
• InChIKey: PPOHPUOKXMNCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(azepan-2-ylidene)hydroxylamine; N-[(2Z)-azepan-2-ylidene]hydroxylamine
• IUPAC Traditional name: N-(azepan-2-ylidene)hydroxylamine; N-[(2Z)-azepan-2-ylidene]hydroxylamine
• Synonyms: azepan-2-one oxime

Database IDs

• CAS Number: 19214-08-5
• MDL Number: MFCD00053062
• PubChem SID: 162068445
• PubChem CID: 1810625

CALCULATED PROPERTIES

• Acid pKa: 12.100827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.055414215
• LogD (pH = 7.4): 0.41890067
• Log P: 0.43010783
• Molar Refractivity: 35.2816 cm^3
• Polarizability: 13.618962 Å^3
• Polar Surface Area: 44.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.418

Product Information

• Purity: 95%