3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)benzoic acid

• ChemBase ID: 266010
• Molecular Formular: C11H8N2O4
• Molecular Mass: 232.19222
• Monoisotopic Mass: 232.04840675
• SMILES: n1([nH]c(=O)ccc1=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)n1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C11H8N2O4/c14-9-4-5-10(15)13(12-9)8-3-1-2-7(6-8)11(16)17/h1-6H,(H,12,14)(H,16,17)
• InChIKey: HSOJCESKSZGRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)benzoic acid
• IUPAC Traditional name: 3-(3,6-dioxo-2H-pyridazin-1-yl)benzoic acid
• Synonyms: 3-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD00567620
• PubChem SID: 164321920
• PubChem CID: 3114520

CALCULATED PROPERTIES

• Acid pKa: 3.8862824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2947508
• LogD (pH = 7.4): -2.9801135
• Log P: 0.32525682
• Molar Refractivity: 58.5819 cm^3
• Polarizability: 21.558847 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 312 - 314°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%