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

• ChemBase ID: 114513
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1n(c(=O)ccc1c1ccncc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(ccc1=O)c1ccncc1
• InChI: InChI=1S/C12H11N3O3/c16-11-2-1-10(9-3-6-13-7-4-9)14-15(11)8-5-12(17)18/h1-4,6-7H,5,8H2,(H,17,18)
• InChIKey: SXWVIDTZAZXJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091680
• PubChem SID: 162099458
• PubChem CID: 52903571

CALCULATED PROPERTIES

• Acid pKa: 3.6038225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6251717
• LogD (pH = 7.4): -3.1759422
• Log P: -0.6287748
• Molar Refractivity: 64.2272 cm^3
• Polarizability: 23.84921 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.435

Product Information

• Purity: 95%