2-[6-oxo-3-(pyridin-3-yl)-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase ID: 114106
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: n1(nc(ccc1=O)c1cnccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)c1cccnc1
• InChI: InChI=1S/C11H9N3O3/c15-10-4-3-9(8-2-1-5-12-6-8)13-14(10)7-11(16)17/h1-6H,7H2,(H,16,17)
• InChIKey: ZHZCXTVWAHKWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-oxo-3-(pyridin-3-yl)-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC Traditional name: [6-oxo-3-(pyridin-3-yl)pyridazin-1-yl]acetic acid
• Synonyms: (6-oxo-3-pyridin-3-ylpyridazin-1(6{H})-yl)acetic acid

Database IDs

• MDL Number: MFCD16652645
• PubChem SID: 162099026
• PubChem CID: 33675955

CALCULATED PROPERTIES

• Acid pKa: 3.1750515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2342572
• LogD (pH = 7.4): -3.5512476
• Log P: -1.1827532
• Molar Refractivity: 59.5278 cm^3
• Polarizability: 22.023283 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.346

Product Information

• Purity: 95+%