3-(piperazin-1-yl)-6-(thiophen-2-yl)pyridazine

• ChemBase ID: 114304
• Molecular Formular: C12H14N4S
• Molecular Mass: 246.33136
• Monoisotopic Mass: 246.09391747
• SMILES: n1nc(c2sccc2)ccc1N1CCNCC1
• Canonical SMILES: N1CCN(CC1)c1ccc(nn1)c1cccs1
• InChI: InChI=1S/C12H14N4S/c1-2-11(17-9-1)10-3-4-12(15-14-10)16-7-5-13-6-8-16/h1-4,9,13H,5-8H2
• InChIKey: QBYMHNQZJWLMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-yl)-6-(thiophen-2-yl)pyridazine
• IUPAC Traditional name: 3-(piperazin-1-yl)-6-(thiophen-2-yl)pyridazine
• Synonyms: 3-piperazin-1-yl-6-(2-thienyl)pyridazine

Database IDs

• MDL Number: MFCD07386385
• PubChem SID: 162099514
• PubChem CID: 24252645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1837978
• LogD (pH = 7.4): 0.4058838
• Log P: 1.7526002
• Molar Refractivity: 70.916 cm^3
• Polarizability: 27.46097 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.59

Product Information

• Purity: 95+%