benzyl 4-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 43574
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: c1(c(N2CCN(C(=O)OCc3ccccc3)CC2)cn[nH]c1=O)Cl
• Canonical SMILES: O=C(N1CCN(CC1)c1cn[nH]c(=O)c1Cl)OCc1ccccc1
• InChI: InChI=1S/C16H17ClN4O3/c17-14-13(10-18-19-15(14)22)20-6-8-21(9-7-20)16(23)24-11-12-4-2-1-3-5-12/h1-5,10H,6-9,11H2,(H,19,22)
• InChIKey: LNTJVCKNMXWBEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(5-chloro-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazine-1-carboxylate
• Synonyms: Benzyl 4-(5-chloro-1,6-dihydro-6-oxopyridazin-4-yl)tetrahydro-2H-pyrazine-1-carboxylate; 4-(5-Chloro-1,6-dihydro-6-oxopyridazin-4-yl)piperazine, N1-CBZ protected; Benzyl 4-(5-chloro-6-oxo-1,6-dihydro-4-pyridazinyl)tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• CAS Number: 952182-38-6
• MDL Number: MFCD09864817
• PubChem SID: 162048337
• PubChem CID: 24213854

CALCULATED PROPERTIES

• Acid pKa: 9.042088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4571011
• LogD (pH = 7.4): 1.4485517
• Log P: 1.4572141
• Molar Refractivity: 91.0039 cm^3
• Polarizability: 33.944782 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170 °C; 169-170°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%