2-(3-hydroxy-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid

• ChemBase ID: 30354
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1(nc(ccc1=O)O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(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-hydroxy-6-oxo-1,6-dihydropyridazin-1-yl)acetic acid
• IUPAC Traditional name: (3-hydroxy-6-oxopyridazin-1-yl)acetic acid
• Synonyms: (3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD01250764
• PubChem SID: 160993661
• PubChem CID: 229302

CALCULATED PROPERTIES

• Acid pKa: 3.3470953
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.833612
• LogD (pH = 7.4): -4.291649
• Log P: -0.6926971
• Molar Refractivity: 38.1544 cm^3
• Polarizability: 13.97141 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false