2-{[(2,6-dichlorophenyl)methylidene]amino}-1-hydroxyguanidine

• ChemBase ID: 127630
• Molecular Formular: C8H8Cl2N4O
• Molecular Mass: 247.08132
• Monoisotopic Mass: 246.00751626
• SMILES: Clc1cccc(Cl)c1/C=N/N=C(\N)/NO
• Canonical SMILES: ON/C(=N/N=C/c1c(Cl)cccc1Cl)/N
• InChI: InChI=1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)
• InChIKey: QKIQJNNDIWGVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2,6-dichlorophenyl)methylidene]amino}-1-hydroxyguanidine
• IUPAC Traditional name: 2-{[(2,6-dichlorophenyl)methylidene]amino}-1-hydroxyguanidine
• Synonyms: Guanoxabenz

Database IDs

• CAS Number: 24047-25-4
• PubChem SID: 162221948
• PubChem CID: 9567831
• ATC CODE: C02CC07
• CHEMBL: 461343
• Chemspider ID: 7842543
• KEGG ID: D04398
• MeSH Name: Guanoxabenz
• Wikipedia Title: Guanoxabenz

CALCULATED PROPERTIES

• Acid pKa: 14.784658
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6791662
• LogD (pH = 7.4): 1.7734034
• Log P: 1.7747506
• Molar Refractivity: 70.41 cm^3
• Polarizability: 22.24201 Å^3
• Polar Surface Area: 83.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true