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

• ChemBase ID: 60584
• Molecular Formular: C4H8N2O
• Molecular Mass: 100.11912
• Monoisotopic Mass: 100.06366289
• SMILES: C1C(C1)/C(=N/O)/N
• Canonical SMILES: O/N=C(/C1CC1)\N
• InChI: InChI=1S/C4H8N2O/c5-4(6-7)3-1-2-3/h3,7H,1-2H2,(H2,5,6)
• InChIKey: OMCUPXRCMTUDHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxycycloprop-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxycycloprop-1-carboximidamide
• Synonyms: N'-Hydroxycyclopropanecarboximidamide; (Z)-N'-Hydroxycyclopropanecarboxamidine

Database IDs

• CAS Number: 51285-13-3
• MDL Number: MFCD07772876
• PubChem SID: 162026325
• PubChem CID: 9582826

CALCULATED PROPERTIES

• Acid pKa: 11.884975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7135567
• LogD (pH = 7.4): -0.19687745
• Log P: -0.18384565
• Molar Refractivity: 25.8089 cm^3
• Polarizability: 9.957099 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%