tert-butyl 4-[(3-formylphenyl)methyl]piperazine-1-carboxylate

• ChemBase ID: 53015
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: c1c(cc(cc1)C=O)CN1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cccc(c1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-9-7-18(8-10-19)12-14-5-4-6-15(11-14)13-20/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: YIKZZJRCKPEHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(3-formylphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(3-formylphenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-(3-formylbenzyl)piperazine-1-carboxylate; tert-butyl 4-(3-formylbenzyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(3-formylbenzyl)piperazine-1-carboxylate; 4-(3-Formylbenzyl)piperazine, N1-BOC protected 97%

Database IDs

• CAS Number: 850375-08-5
• MDL Number: MFCD06658977
• PubChem SID: 162057778
• PubChem CID: 2795522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9208508
• LogD (pH = 7.4): 2.3644502
• Log P: 2.3744097
• Molar Refractivity: 86.9352 cm^3
• Polarizability: 33.3332 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-68°C

Safety Information

• Storage Warning: Corrosive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%