tert-butyl 4-(pyridazin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 247939
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: C(=O)(N1CCN(c2nnccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnn1)OC(C)(C)C
• InChI: InChI=1S/C13H20N4O2/c1-13(2,3)19-12(18)17-9-7-16(8-10-17)11-5-4-6-14-15-11/h4-6H,7-10H2,1-3H3
• InChIKey: KNCRBGIXAOVMQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyridazin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyridazin-3-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(pyridazin-3-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD19689624
• PubChem SID: 164303849
• PubChem CID: 21925497

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2253877
• Log P: 1.2255695
• Molar Refractivity: 74.257 cm^3
• Polarizability: 27.458347 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2113584

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%