2-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid

• ChemBase ID: 66448
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(CCN(CC1)Cc1c(cccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-6-4-5-7-14(13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: WXSZBPULTHYGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 1-Boc-4-(2-Carboxybenzyl)piperazine

Database IDs

• CAS Number: 914349-53-4
• MDL Number: MFCD06797776
• PubChem SID: 162032186
• PubChem CID: 44828727

CALCULATED PROPERTIES

• Acid pKa: 3.2081945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2942756
• LogD (pH = 7.4): -0.7205879
• Log P: -0.29004467
• Molar Refractivity: 87.6074 cm^3
• Polarizability: 33.782738 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%