2,6-dichloro-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 86407
• Molecular Formular: C7H6Cl2N2O
• Molecular Mass: 205.04134
• Monoisotopic Mass: 203.98571818
• SMILES: N(=C(\c1c(cccc1Cl)Cl)/N)/O
• Canonical SMILES: O/N=C(/c1c(Cl)cccc1Cl)\N
• InChI: InChI=1S/C7H6Cl2N2O/c8-4-2-1-3-5(9)6(4)7(10)11-12/h1-3,12H,(H2,10,11)
• InChIKey: MULRGOOZFNLPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-hydroxybenzene-1-carboximidamide; (Z)-2,6-dichloro-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 2,6-dichloro-N'-hydroxybenzenecarboximidamide; (Z)-2,6-dichloro-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 2,6-dichloro-N'-hydroxybenzenecarboximidamide

Database IDs

• CAS Number: 23505-21-7
• MDL Number: MFCD00221076
• PubChem SID: 162073523
• PubChem CID: 6338079

CALCULATED PROPERTIES

• Acid pKa: 8.626205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0976555
• LogD (pH = 7.4): 2.073643
• Log P: 2.0986218
• Molar Refractivity: 48.6898 cm^3
• Polarizability: 18.570084 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.45

Product Information

• Purity: 95%; 97%