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

• ChemBase ID: 66447
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: N1(CCN(CC1)c1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-10-8-17(9-11-18)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
• InChIKey: BEDWYXZFIYMEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid
• IUPAC Traditional name: 4-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acid
• Synonyms: 4-[4-(tert-butoxycarbonyl)piperazino]benzoic acid; 4-(4-Carboxyphenyl)piperazine, N1-BOC protected; 4-[4-(tert-Butoxycarbonyl)piperazin-1-yl]benzoic acid 97%; 4-(4-Carboxyphenyl)piperazine-1-carboxylic acid tert-butyl ester; 4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)benzoic acid

Database IDs

• CAS Number: 162046-66-4
• MDL Number: MFCD04115067
• PubChem SID: 162032185
• PubChem CID: 2795508

CALCULATED PROPERTIES

• Acid pKa: 4.7093225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6298387
• LogD (pH = 7.4): -0.14771433
• Log P: 2.4861374
• Molar Refractivity: 83.4933 cm^3
• Polarizability: 31.57536 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%