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

• ChemBase ID: 14610
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: n1(c(=O)ccc(n1)O)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(O)ccc1=O
• InChI: InChI=1S/C7H8N2O4/c10-5-1-2-6(11)9(8-5)4-3-7(12)13/h1-2H,3-4H2,(H,8,10)(H,12,13)
• InChIKey: PJMGVDKZHXIURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-6-oxo-1,6-dihydropyridazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(3-hydroxy-6-oxopyridazin-1-yl)propanoic acid
• Synonyms: 3-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-propionic acid; 3-(3-hydroxy-6-oxopyridazin-1(6H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD04113983
• PubChem SID: 160977917
• PubChem CID: 543990

CALCULATED PROPERTIES

• Acid pKa: 3.9250498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.039439
• LogD (pH = 7.4): -3.8062615
• Log P: -0.45568436
• Molar Refractivity: 42.8538 cm^3
• Polarizability: 15.769088 Å^3
• Polar Surface Area: 90.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false