tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate dihydrochloride

• ChemBase ID: 810389
• Molecular Formular: C15H25Cl2N3O2
• Molecular Mass: 350.2839
• Monoisotopic Mass: 349.13238242
• SMILES: Cl.Cl.C1CN(CCN1C(=O)OC(C)(C)C)c1ccc(cc1)N
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)N)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C15H23N3O2.2ClH/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13;;/h4-7H,8-11,16H2,1-3H3;2*1H
• InChIKey: RXLNINVLZWODOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate dihydrochloride
• IUPAC Traditional name: tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate dihydrochloride
• Synonyms: 1-BOC-4-(4-AMINO-PHENYL)-PIPERAZINE DIHYDROCHLORIDE

Database IDs

• CAS Number: 193902-64-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5040126
• LogD (pH = 7.4): 1.9880308
• Log P: 1.9996284
• Molar Refractivity: 80.9375 cm^3
• Polarizability: 30.355312 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%