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

• ChemBase ID: 122763
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1([nH]c(=O)ccc1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C6H6N2O4/c9-4-1-2-5(10)8(7-4)3-6(11)12/h1-2H,3H2,(H,7,9)(H,11,12)
• InChIKey: XVSCOGMAPCVMSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10158-72-2
• MDL Number: MFCD00968532
• PubChem SID: 162217116
• PubChem CID: 229302

CALCULATED PROPERTIES

• Acid pKa: 3.4008288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.599088
• LogD (pH = 7.4): -4.9154654
• Log P: -1.5123012
• Molar Refractivity: 37.6327 cm^3
• Polarizability: 14.009688 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): -0.305

Product Information

• Purity: 95%