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

• ChemBase ID: 114104
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1(nc(c2sccc2)ccc1=O)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)c1cccs1
• InChI: InChI=1S/C10H8N2O3S/c13-9-4-3-7(8-2-1-5-16-8)11-12(9)6-10(14)15/h1-5H,6H2,(H,14,15)
• InChIKey: NZWFPFIIVRGMAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09881873
• PubChem SID: 162099573
• PubChem CID: 24252591

CALCULATED PROPERTIES

• Acid pKa: 3.8572593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67249227
• LogD (pH = 7.4): -2.2607245
• Log P: 0.97442335
• Molar Refractivity: 58.5746 cm^3
• Polarizability: 21.635265 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.759

Product Information

• Purity: 95+%