(Z)-N',4-dihydroxybenzene-1-carboximidamide

• ChemBase ID: 251869
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: C(=N\O)(/c1ccc(cc1)O)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)O)\N
• InChI: InChI=1S/C7H8N2O2/c8-7(9-11)5-1-3-6(10)4-2-5/h1-4,10-11H,(H2,8,9)
• InChIKey: YJFXWNSNMVKGNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N',4-dihydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N',4-dihydroxybenzene-1-carboximidamide
• Synonyms: N',4-dihydroxybenzenecarboximidamide

Database IDs

• CAS Number: 49787-00-0
• MDL Number: MFCD00775880
• PubChem SID: 164307779
• PubChem CID: 6284744

CALCULATED PROPERTIES

• Acid pKa: 9.075774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3372338
• LogD (pH = 7.4): 0.57299465
• Log P: 0.58696723
• Molar Refractivity: 41.0611 cm^3
• Polarizability: 15.332696 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%