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

• ChemBase ID: 66493
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(CCN(CC1)c1ccc(cc1)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)N)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O2/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
• InChIKey: RXFHRKPNLPBDGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate
• Synonyms: 4-(4-Aminophenyl)piperazine-1-carboxylic acid tert-butyl ester; tert-Butyl 4-(4-aminophenyl)piperazine-1-carboxylate; 4-(4-Aminophenyl)piperazine, N1-BOC protected; tert-Butyl 4-(4-aminophenyl)piperazine-1-carboxylate; 1-Boc-4-(4-amino-phenyl)-piperazine

Database IDs

• CAS Number: 193902-64-6; 170911-92-9
• MDL Number: MFCD04115065
• PubChem SID: 162032231
• PubChem CID: 11011301

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

Safety Information

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

Product Information

• Purity: 95+%; 96%; 98%