4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanoic acid

• ChemBase ID: 114509
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: n1n(c(=O)ccc1c1sccc1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1nc(ccc1=O)c1cccs1
• InChI: InChI=1S/C12H12N2O3S/c15-11-6-5-9(10-3-2-8-18-10)13-14(11)7-1-4-12(16)17/h2-3,5-6,8H,1,4,7H2,(H,16,17)
• InChIKey: BZZAAVRIQJXQTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-oxo-3-(thiophen-2-yl)-1,6-dihydropyridazin-1-yl]butanoic acid
• IUPAC Traditional name: 4-[6-oxo-3-(thiophen-2-yl)pyridazin-1-yl]butanoic acid
• Synonyms: 4-[6-oxo-3-(2-thienyl)pyridazin-1(6H)-yl]butanoic acid

Database IDs

• MDL Number: MFCD21091676
• PubChem SID: 162100615
• PubChem CID: 52903563

CALCULATED PROPERTIES

• Acid pKa: 4.3866634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3561952
• LogD (pH = 7.4): -1.3981506
• Log P: 1.5000973
• Molar Refractivity: 68.029 cm^3
• Polarizability: 25.279467 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.289

Product Information

• Purity: 95%