tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 66367
• Molecular Formular: C13H19ClN4O2
• Molecular Mass: 298.76856
• Monoisotopic Mass: 298.11965355
• SMILES: N1(CCN(CC1)c1ccc(nn1)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(nn1)Cl)OC(C)(C)C
• InChI: InChI=1S/C13H19ClN4O2/c1-13(2,3)20-12(19)18-8-6-17(7-9-18)11-5-4-10(14)15-16-11/h4-5H,6-9H2,1-3H3
• InChIKey: MIXODQAAOQHDTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate; 4-(6-Chloropyridazin-3-yl)piperazine, N1-BOC protected; 1-Boc-4-(6-Chloropyridazin-3-yl)piperazine; tert-butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate

Database IDs

• CAS Number: 492431-11-5
• MDL Number: MFCD05864738
• PubChem SID: 162032105
• PubChem CID: 21925370

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.049612
• LogD (pH = 7.4): 2.0497892
• Log P: 2.0497913
• Molar Refractivity: 80.1231 cm^3
• Polarizability: 29.445341 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Partition Coefficient: 2.823
• Hydrophobicity(logP): 2.449

Safety Information

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

Product Information

• Purity: 95%; 95+%