tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate

• ChemBase ID: 77190
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: N1(c2c(cccc2)N)CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-7-5-4-6-12(13)16/h4-7H,8-11,16H2,1-3H3
• InChIKey: LNDQGWAWYKFYAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-aminophenyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-aminophenyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(2-aminophenyl)piperazine-1-carboxylate; 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]aniline; 4-(2-Aminophenyl)piperazine, N1-BOC protected; 1-BOC-4-(2-AMINOPHENYL)PIPERAZINE

Database IDs

• CAS Number: 170017-74-0
• MDL Number: MFCD04115046
• PubChem SID: 162042064
• PubChem CID: 2795530

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9874418
• LogD (pH = 7.4): 1.9994729
• Log P: 1.9996284
• Molar Refractivity: 80.9375 cm^3
• Polarizability: 30.356922 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-122°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%; 98%