2-chloro-N',4-dihydroxybenzene-1-carboximidamide

• ChemBase ID: 275318
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: c1(c(cc(cc1)O)Cl)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(cc1Cl)O)\N
• InChI: InChI=1S/C7H7ClN2O2/c8-6-3-4(11)1-2-5(6)7(9)10-12/h1-3,11-12H,(H2,9,10)
• InChIKey: CEWBKTSQXUFLOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N',4-dihydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 2-chloro-N',4-dihydroxybenzenecarboximidamide
• Synonyms: 2-chloro-N',4-dihydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD17256870
• PubChem SID: 164331228
• PubChem CID: 54593631

CALCULATED PROPERTIES

• Acid pKa: 8.457076
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.169002
• LogD (pH = 7.4): 1.1541976
• Log P: 1.1910119
• Molar Refractivity: 45.8659 cm^3
• Polarizability: 17.278482 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): 1.367

Product Information

• Purity: 95%