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

• ChemBase ID: 30743
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: n1(nc(ccc1=O)C)CCC(=O)O
• Canonical SMILES: Cc1ccc(=O)n(n1)CCC(=O)O
• InChI: InChI=1S/C8H10N2O3/c1-6-2-3-7(11)10(9-6)5-4-8(12)13/h2-3H,4-5H2,1H3,(H,12,13)
• InChIKey: XXSVPOJWRLVNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506501
• PubChem SID: 160994050
• PubChem CID: 28924838

CALCULATED PROPERTIES

• Acid pKa: 4.203304
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6739595
• LogD (pH = 7.4): -3.389551
• Log P: -0.3582255
• Molar Refractivity: 46.1181 cm^3
• Polarizability: 17.045462 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false