3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoic acid

• ChemBase ID: 13078
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: C1C(=O)NN=C(C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C7H10N2O3/c10-6-3-1-5(8-9-6)2-4-7(11)12/h1-4H2,(H,9,10)(H,11,12)
• InChIKey: BDGYTUXXYSPFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoic acid
• Synonyms: 3-(6-Oxo-1,4,5,6-tetrahydro-pyridazin-3-yl)-propionic acid; 3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoic acid

Database IDs

• CAS Number: 98334-84-0
• MDL Number: MFCD02320582
• PubChem SID: 160976385
• PubChem CID: 487260

CALCULATED PROPERTIES

• Acid pKa: 4.1692224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.945816
• LogD (pH = 7.4): -3.6519587
• Log P: -0.59743685
• Molar Refractivity: 40.2607 cm^3
• Polarizability: 15.481996 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false