(Z)-N'-hydroxyadamant-1-carboximidamide

• ChemBase ID: 250755
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: C12(/C(=N/O)/N)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O/N=C(/C12CC3CC(C2)CC(C1)C3)\N
• InChI: InChI=1S/C11H18N2O/c12-10(13-14)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9,14H,1-6H2,(H2,12,13)
• InChIKey: ISVFJWIOFPUALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxyadamant-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxyadamant-1-carboximidamide
• Synonyms: N'-hydroxyadamantane-1-carboximidamide

Database IDs

• CAS Number: 53658-91-6
• MDL Number: MFCD05663164
• PubChem SID: 164306665
• PubChem CID: 9693198

CALCULATED PROPERTIES

• Acid pKa: 11.6649885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1675717
• LogD (pH = 7.4): 1.6286769
• Log P: 1.6394801
• Molar Refractivity: 54.1543 cm^3
• Polarizability: 21.360727 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.248

Product Information

• Purity: 95%