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

• ChemBase ID: 114516
• Molecular Formular: C11H10N2O3S
• Molecular Mass: 250.2737
• Monoisotopic Mass: 250.04121319
• SMILES: n1n(c(=O)ccc1c1sccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1nc(ccc1=O)c1cccs1
• InChI: InChI=1S/C11H10N2O3S/c14-10-4-3-8(9-2-1-7-17-9)12-13(10)6-5-11(15)16/h1-4,7H,5-6H2,(H,15,16)
• InChIKey: UEFBQKICCYHHFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16326820
• PubChem SID: 162101070
• PubChem CID: 52128394

CALCULATED PROPERTIES

• Acid pKa: 4.4007926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.08058427
• LogD (pH = 7.4): -1.6759552
• Log P: 1.211436
• Molar Refractivity: 63.274 cm^3
• Polarizability: 23.455832 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.847

Product Information

• Purity: 95%