1-{[(2,6-dichloro-4-hydroxyphenyl)methylidene]amino}guanidine hydrochloride

• ChemBase ID: 170628
• Molecular Formular: C8H9Cl3N4O
• Molecular Mass: 283.54226
• Monoisotopic Mass: 281.98419397
• SMILES: c1c(cc(c(c1Cl)/C=N/NC(=N)N)Cl)O.Cl
• Canonical SMILES: NC(=N)N/N=C/c1c(Cl)cc(cc1Cl)O.Cl
• InChI: InChI=1S/C8H8Cl2N4O.ClH/c9-6-1-4(15)2-7(10)5(6)3-13-14-8(11)12;/h1-3,15H,(H4,11,12,14);1H
• InChIKey: GJCHXTQBWSCNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(2,6-dichloro-4-hydroxyphenyl)methylidene]amino}guanidine hydrochloride
• IUPAC Traditional name: 1-{[(2,6-dichloro-4-hydroxyphenyl)methylidene]amino}guanidine hydrochloride
• Synonyms: 2-[(2,6-Dichloro-4-hydroxyphenyl)methylene]hydrazinecarboximidamide Hydrochloride; 4-Hydroxy Guanabenz Hydrochloride

Database IDs

• PubChem SID: 164226538
• PubChem CID: 71749061

CALCULATED PROPERTIES

• Acid pKa: 7.6253524
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.1601708
• LogD (pH = 7.4): 1.2922341
• Log P: 1.4410498
• Molar Refractivity: 81.0412 cm^3
• Polarizability: 22.234102 Å^3
• Polar Surface Area: 94.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Pink Solid
• Melting Point: 268-269°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - H942710

A metabolite of Guanabenz, an antihypertensive drug.

REFERENCES

• Fluck, E.R., et al.: Drug Development Res., 3, 91 (1983)