2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 230854
• Molecular Formular: C16H16ClN5O
• Molecular Mass: 329.78414
• Monoisotopic Mass: 329.10433784
• SMILES: n1(c2nc3c([nH]2)cccc3)c(=O)c(c(cn1)N1CCCCC1)Cl
• Canonical SMILES: Clc1c(cnn(c1=O)c1nc2c([nH]1)cccc2)N1CCCCC1
• InChI: InChI=1S/C16H16ClN5O/c17-14-13(21-8-4-1-5-9-21)10-18-22(15(14)23)16-19-11-6-2-3-7-12(11)20-16/h2-3,6-7,10H,1,4-5,8-9H2,(H,19,20)
• InChIKey: XLJIOWGHEOBBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-4-chloro-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-4-chloro-5-piperidin-1-yl-2H-pyridazin-3-one

Database IDs

• MDL Number: MFCD03965267
• PubChem SID: 164286764
• PubChem CID: 2386027

CALCULATED PROPERTIES

• Acid pKa: 10.877378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7418067
• LogD (pH = 7.4): 2.741816
• Log P: 2.7419448
• Molar Refractivity: 89.6465 cm^3
• Polarizability: 34.428734 Å^3
• Polar Surface Area: 64.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.853

Product Information

• Purity: 95%