4-[6-oxo-3-(pyridin-2-yl)-1,6-dihydropyridazin-1-yl]butanoic acid

• ChemBase ID: 114510
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1n(c(=O)ccc1c1ncccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=O)c1ccccn1
• InChI: InChI=1S/C13H13N3O3/c17-12-7-6-11(10-4-1-2-8-14-10)15-16(12)9-3-5-13(18)19/h1-2,4,6-8H,3,5,9H2,(H,18,19)
• InChIKey: UQYWRNDMBCZTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-oxo-3-(pyridin-2-yl)-1,6-dihydropyridazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[6-oxo-3-(pyridin-2-yl)pyridazin-1-yl]butanoic acid
• Synonyms: 4-(6-oxo-3-pyridin-2-ylpyridazin-1(6H)-yl)butanoic acid

Database IDs

• MDL Number: MFCD21091677
• PubChem SID: 162099745
• PubChem CID: 52903565

CALCULATED PROPERTIES

• Acid pKa: 3.8573697
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.982767
• LogD (pH = 7.4): -2.5228758
• Log P: 0.46790943
• Molar Refractivity: 68.6102 cm^3
• Polarizability: 25.682665 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.03353

Product Information

• Purity: 95%