tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate

• ChemBase ID: 68320
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(CCN(CC1)c1cc(ccc1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-9-7-17(8-10-18)14-6-4-5-13(11-14)12-19/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: WAZWDNBEXXXPQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
• Synonyms: 1-Boc-4-(3-Formylphenyl)piperazine; tert-Butyl 4-(3-forMylphenyl)piperazine-1-carboxylate

Database IDs

• CAS Number: 1257849-25-4
• MDL Number: MFCD06657284
• PubChem SID: 162034052
• PubChem CID: 53402759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5407228
• LogD (pH = 7.4): 2.5410526
• Log P: 2.5410566
• Molar Refractivity: 82.8211 cm^3
• Polarizability: 31.115831 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%