(Z)-N',4-dihydroxy-3-methoxybenzene-1-carboximidamide

• ChemBase ID: 117394
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: C(=N\O)(/c1cc(c(cc1)O)OC)\N
• Canonical SMILES: O/N=C(/c1ccc(c(c1)OC)O)\N
• InChI: InChI=1S/C8H10N2O3/c1-13-7-4-5(8(9)10-12)2-3-6(7)11/h2-4,11-12H,1H3,(H2,9,10)
• InChIKey: BLLLMJAEESLLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N',4-dihydroxy-3-methoxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-N',4-dihydroxy-3-methoxybenzene-1-carboximidamide
• Synonyms: N',4-dihydroxy-3-methoxybenzene-1-carboximidamide; N',4-dihydroxy-3-methoxybenzenecarboximidamide

Database IDs

• MDL Number: MFCD07776275; MFCD09045323
• PubChem SID: 162102057
• PubChem CID: 45496558

CALCULATED PROPERTIES

• Acid pKa: 9.222642
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.29282975
• LogD (pH = 7.4): 0.42000192
• Log P: 0.429296
• Molar Refractivity: 47.5243 cm^3
• Polarizability: 17.880434 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Partition Coefficient: 1.148
• Hydrophobicity(logP): 0.206

Product Information

• Purity: 95%; 95+%