N'-hydroxy-2-(7-oxoazepan-2-yl)ethanimidamide

• ChemBase ID: 276369
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: N1C(=O)CCCCC1C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC1CCCCC(=O)N1)\N
• InChI: InChI=1S/C8H15N3O2/c9-7(11-13)5-6-3-1-2-4-8(12)10-6/h6,13H,1-5H2,(H2,9,11)(H,10,12)
• InChIKey: BOJCKAKZNMTWCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxy-2-(7-oxoazepan-2-yl)ethanimidamide
• IUPAC Traditional name: N'-hydroxy-2-(7-oxoazepan-2-yl)ethanimidamide
• Synonyms: N'-hydroxy-2-(7-oxoazepan-2-yl)ethanimidamide

Database IDs

• MDL Number: MFCD19382166
• PubChem SID: 164332279
• PubChem CID: 54594159

CALCULATED PROPERTIES

• Acid pKa: 11.680618
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9934078
• LogD (pH = 7.4): -0.6624847
• Log P: -0.656005
• Molar Refractivity: 47.6801 cm^3
• Polarizability: 18.555418 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.085

Product Information

• Purity: 95%