4-[3-(4-hydroxyphenyl)-6-imino-1,6-dihydropyridazin-1-yl]butanoic acid

• ChemBase ID: 166441
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: n1c(ccc(=N)n1CCCC(=O)O)c1ccc(cc1)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=N)c1ccc(cc1)O
• InChI: InChI=1S/C14H15N3O3/c15-13-8-7-12(10-3-5-11(18)6-4-10)16-17(13)9-1-2-14(19)20/h3-8,15,18H,1-2,9H2,(H,19,20)
• InChIKey: CLBZOXNFDJCREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-hydroxyphenyl)-6-imino-1,6-dihydropyridazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[3-(4-hydroxyphenyl)-6-iminopyridazin-1-yl]butanoic acid
• Synonyms: 3-(4-Hydroxyphenyl)-6-imino-1(6H)-pyridazinebutanoic Acid; Desmethyl Gabazine

Database IDs

• CAS Number: 835870-49-0
• PubChem SID: 162260574
• PubChem CID: 46781166

CALCULATED PROPERTIES

• Acid pKa: 4.078167
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.22827262
• LogD (pH = 7.4): -1.6562074
• Log P: -0.10068038
• Molar Refractivity: 85.592 cm^3
• Polarizability: 27.812502 Å^3
• Polar Surface Area: 96.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - D291640

A metabolite of Gabazine.