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

• ChemBase ID: 114511
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1n(c(=O)ccc1c1cnccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=O)c1cccnc1
• InChI: InChI=1S/C13H13N3O3/c17-12-6-5-11(10-3-1-7-14-9-10)15-16(12)8-2-4-13(18)19/h1,3,5-7,9H,2,4,8H2,(H,18,19)
• InChIKey: ZBMMADRVGDWOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091678
• PubChem SID: 162099457
• PubChem CID: 52903567

CALCULATED PROPERTIES

• Acid pKa: 3.6822786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2680455
• LogD (pH = 7.4): -2.8508096
• Log P: -0.33910578
• Molar Refractivity: 68.9822 cm^3
• Polarizability: 25.679056 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.876

Product Information

• Purity: 95%