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

• ChemBase ID: 114515
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: n1n(c(=O)ccc1c1ncccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(ccc1=O)c1ccccn1
• InChI: InChI=1S/C12H11N3O3/c16-11-5-4-10(9-3-1-2-7-13-9)14-15(11)8-6-12(17)18/h1-5,7H,6,8H2,(H,17,18)
• InChIKey: KFZONYKWBZDSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091682
• PubChem SID: 162099595
• PubChem CID: 52903575

CALCULATED PROPERTIES

• Acid pKa: 3.846317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2986323
• LogD (pH = 7.4): -2.8235736
• Log P: 0.16632739
• Molar Refractivity: 63.8552 cm^3
• Polarizability: 23.853561 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.59153

Product Information

• Purity: 95%