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

• ChemBase ID: 306499
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: n1[nH]c(=O)ccc1CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C7H8N2O3/c10-6-3-1-5(8-9-6)2-4-7(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12)
• InChIKey: UUYJLNMTBRSWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6397-53-1
• MDL Number: MFCD20502453

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8863317
• LogD (pH = 7.4): -3.571507
• Log P: -0.47203487
• Molar Refractivity: 41.3307 cm^3
• Polarizability: 15.228928 Å^3
• Polar Surface Area: 78.76 Å^2