4-amino-3,5-dichloro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 88024
• Molecular Formular: C7H7Cl2N3O
• Molecular Mass: 220.05598
• Monoisotopic Mass: 218.99661722
• SMILES: N/C(=N\O)/c1cc(c(c(c1)Cl)N)Cl
• Canonical SMILES: O/N=C(/c1cc(Cl)c(c(c1)Cl)N)\N
• InChI: InChI=1S/C7H7Cl2N3O/c8-4-1-3(7(11)12-13)2-5(9)6(4)10/h1-2,13H,10H2,(H2,11,12)
• InChIKey: WBOBDNOWHZRGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3,5-dichloro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 4-amino-3,5-dichloro-N'-hydroxybenzenecarboximidamide
• Synonyms: 4-Amino-3,5-dichlorobenzamidoxime 98%

Database IDs

• MDL Number: MFCD00180245
• PubChem SID: 162075064
• PubChem CID: 5702777

CALCULATED PROPERTIES

• Acid pKa: 10.434825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0518987
• LogD (pH = 7.4): 1.2655998
• Log P: 1.269696
• Molar Refractivity: 53.3902 cm^3
• Polarizability: 19.723743 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-170°C

Safety Information

• Storage Warning: Irritant