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

• ChemBase ID: 114519
• Molecular Formular: C14H14N2O4
• Molecular Mass: 274.27196
• Monoisotopic Mass: 274.09535694
• SMILES: n1n(c(=O)ccc1c1ccc(cc1)OC)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ccc(=O)n(n1)CCC(=O)O
• InChI: InChI=1S/C14H14N2O4/c1-20-11-4-2-10(3-5-11)12-6-7-13(17)16(15-12)9-8-14(18)19/h2-7H,8-9H2,1H3,(H,18,19)
• InChIKey: AOIIKHYIGZVKII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15730308
• PubChem SID: 162099537
• PubChem CID: 52148549

CALCULATED PROPERTIES

• Acid pKa: 3.917373
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44807333
• LogD (pH = 7.4): -2.0636468
• Log P: 1.1408834
• Molar Refractivity: 72.8473 cm^3
• Polarizability: 27.251938 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.623

Product Information

• Purity: 95%