1-[6-(thiophen-2-yl)pyridazin-3-yl]piperidine-4-carboxylic acid

• ChemBase ID: 28625
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: n1nc(c2sccc2)ccc1N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ccc(nn1)c1cccs1
• InChI: InChI=1S/C14H15N3O2S/c18-14(19)10-5-7-17(8-6-10)13-4-3-11(15-16-13)12-2-1-9-20-12/h1-4,9-10H,5-8H2,(H,18,19)
• InChIKey: IOMQGUSDJPKDLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(thiophen-2-yl)pyridazin-3-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[6-(thiophen-2-yl)pyridazin-3-yl]piperidine-4-carboxylic acid
• Synonyms: 1-(6-Thien-2-ylpyridazin-3-yl)piperidine-4-carboxylic acid; 1-(6-(thiophen-2-yl)pyridazin-3-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09881929
• PubChem SID: 160991932
• PubChem CID: 24252662

CALCULATED PROPERTIES

• Acid pKa: 4.190186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9734767
• LogD (pH = 7.4): -0.7184494
• Log P: 2.0613546
• Molar Refractivity: 78.5425 cm^3
• Polarizability: 30.138 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false