tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate

• ChemBase ID: 39897
• Molecular Formular: C16H23N3O3
• Molecular Mass: 305.37212
• Monoisotopic Mass: 305.17394161
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(N)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)N)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)14(20)12-4-6-13(17)7-5-12/h4-7H,8-11,17H2,1-3H3
• InChIKey: PCJKGZGOTDJFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-aminobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate; tert-butyl 4-(4-aminobenzoyl)tetrahydro-1(2H)-pyrazinecarboxylate 95%

Database IDs

• CAS Number: 350684-49-0
• MDL Number: MFCD06659531
• PubChem SID: 161003204
• PubChem CID: 2763355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1864451
• LogD (pH = 7.4): 1.1895374
• Log P: 1.189577
• Molar Refractivity: 85.3807 cm^3
• Polarizability: 32.069187 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 160 °C; 159-160°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 95+%