(Z)-N'-hydroxy-2-(oxolan-2-yl)ethenimidamide hydrochloride

• ChemBase ID: 260075
• Molecular Formular: C6H13ClN2O2
• Molecular Mass: 180.63262
• Monoisotopic Mass: 180.06655535
• SMILES: C(=N\O)(/CC1OCCC1)\N.Cl
• Canonical SMILES: O/N=C(/CC1CCCO1)\N.Cl
• InChI: InChI=1S/C6H12N2O2.ClH/c7-6(8-9)4-5-2-1-3-10-5;/h5,9H,1-4H2,(H2,7,8);1H
• InChIKey: XMFMKAXTVFGLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-2-(oxolan-2-yl)ethenimidamide hydrochloride
• IUPAC Traditional name: (Z)-N'-hydroxy-2-(oxolan-2-yl)ethenimidamide hydrochloride
• Synonyms: N'-hydroxy-2-(oxolan-2-yl)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD12197110
• PubChem SID: 164315985
• PubChem CID: 42943420

CALCULATED PROPERTIES

• Acid pKa: 11.486252
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6536849
• LogD (pH = 7.4): -0.4388323
• Log P: -0.43518615
• Molar Refractivity: 36.7737 cm^3
• Polarizability: 14.350051 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 0.11

Product Information

• Purity: 95%