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

• ChemBase ID: 92884
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N1(C(=O)OC(C)(C)C)CCN(CC1)Cc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)CN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,13H,8-12H2,1-3H3
• InChIKey: UMXKYTSTYWRBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-formylphenyl)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-formylphenyl)methyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(4-formylbenzyl)piperazine-1-carboxylate; 4-[(Piperazin-4-yl)methyl]benzaldehyde, N1-BOC protected; 4-(4-Formylbenzyl)piperazine, N1-BOC protected 95%

Database IDs

• CAS Number: 844891-09-4
• MDL Number: MFCD06659067
• PubChem SID: 162079582
• PubChem CID: 2795517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8490223
• LogD (pH = 7.4): 2.3617244
• Log P: 2.3744097
• Molar Refractivity: 86.9352 cm^3
• Polarizability: 33.33315 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-61°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%