N'-hydroxyoxane-4-carboximidamide

• ChemBase ID: 273682
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: C(=N\O)(/C1CCOCC1)\N
• Canonical SMILES: O/N=C(/C1CCOCC1)\N
• InChI: InChI=1S/C6H12N2O2/c7-6(8-9)5-1-3-10-4-2-5/h5,9H,1-4H2,(H2,7,8)
• InChIKey: MWBJZODENFIFCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-hydroxyoxane-4-carboximidamide
• IUPAC Traditional name: N'-hydroxyoxane-4-carboximidamide
• Synonyms: N'-hydroxyoxane-4-carboximidamide

Database IDs

• MDL Number: MFCD16745971
• PubChem SID: 164329592
• PubChem CID: 54592900

CALCULATED PROPERTIES

• Acid pKa: 11.6804285
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0057425
• LogD (pH = 7.4): -0.5531006
• Log P: -0.5426361
• Molar Refractivity: 37.1604 cm^3
• Polarizability: 14.350051 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.779

Product Information

• Purity: 95%