N-(6-chloropyridazin-3-yl)-N'-hydroxymethanimidamide

• ChemBase ID: 78960
• Molecular Formular: C5H5ClN4O
• Molecular Mass: 172.5724
• Monoisotopic Mass: 172.01518848
• SMILES: n1nc(ccc1N/C=N/O)Cl
• Canonical SMILES: O/N=C/Nc1ccc(nn1)Cl
• InChI: InChI=1S/C5H5ClN4O/c6-4-1-2-5(10-9-4)7-3-8-11/h1-3,11H,(H,7,8,10)
• InChIKey: ORZPQKXLFZJCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloropyridazin-3-yl)-N'-hydroxymethanimidamide
• IUPAC Traditional name: N-(6-chloropyridazin-3-yl)-N'-hydroxymethanimidamide
• Synonyms: N-(6-chloropyridazin-3-yl)-N'-hydroxyiminoformamide

Database IDs

• MDL Number: MFCD00112307
• PubChem SID: 162043723
• PubChem CID: 9582103

CALCULATED PROPERTIES

• Acid pKa: 9.739514
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3929463
• LogD (pH = 7.4): 0.3909998
• Log P: 0.39297426
• Molar Refractivity: 44.1382 cm^3
• Polarizability: 15.02563 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true