6-oxo-1-(thiophen-2-ylmethyl)-1,6-dihydropyridazine-3-carboxylic acid

• ChemBase ID: 114090
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1n(c(=O)ccc1C(=O)O)Cc1sccc1
• Canonical SMILES: OC(=O)c1ccc(=O)n(n1)Cc1cccs1
• InChI: InChI=1S/C10H8N2O3S/c13-9-4-3-8(10(14)15)11-12(9)6-7-2-1-5-16-7/h1-5H,6H2,(H,14,15)
• InChIKey: OQCBDWFIHXDRRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(thiophen-2-ylmethyl)-1,6-dihydropyridazine-3-carboxylic acid
• IUPAC Traditional name: 6-oxo-1-(thiophen-2-ylmethyl)pyridazine-3-carboxylic acid
• Synonyms: 6-oxo-1-(2-thienylmethyl)-1,6-dihydropyridazine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16652638
• PubChem SID: 162099025
• PubChem CID: 33675926

CALCULATED PROPERTIES

• Log P: 1.523727
• Molar Refractivity: 58.6315 cm^3
• Polarizability: 21.636475 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7839322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.131092
• LogD (pH = 7.4): -1.9715551

PROPERTIES

Physical Property

• Partition Coefficient: 0.759

Product Information

• Purity: 95+%