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

• ChemBase ID: 114514
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1n(c(=O)ccc1c1cnccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(ccc1=O)c1cccnc1
• InChI: InChI=1S/C12H11N3O3/c16-11-4-3-10(9-2-1-6-13-8-9)14-15(11)7-5-12(17)18/h1-4,6,8H,5,7H2,(H,17,18)
• InChIKey: FPHNPEYKDLCEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091681
• PubChem SID: 162100641
• PubChem CID: 52903573

CALCULATED PROPERTIES

• Acid pKa: 3.586886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.660316
• LogD (pH = 7.4): -3.190795
• Log P: -0.6911614
• Molar Refractivity: 64.2272 cm^3
• Polarizability: 23.849976 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.434

Product Information

• Purity: 95%