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

• ChemBase ID: 66553
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(CCN(CC1)Cc1ccc(cc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-10-8-18(9-11-19)12-13-4-6-14(7-5-13)15(20)21/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: JGOFKAHLQQITIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-{[4-(tert-butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid
• Synonyms: 1-Boc-4-(4-Carboxybenzyl)piperazine; 4-(4-Carboxybenzyl)piperazine, N1-BOC protected; tert-Butyl 4-(4-carboxybenzyl)piperazine-1-carboxylate; 4-{[4-(tert-Butoxycarbonyl)piperazin-1-yl]methyl}benzoic acid; 4-(4-CARBOXYBENZYL)PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 479353-63-4
• MDL Number: MFCD04974012
• PubChem SID: 162032290
• PubChem CID: 2795516

CALCULATED PROPERTIES

• Acid pKa: 3.657623
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16142191
• LogD (pH = 7.4): -0.6799598
• Log P: -0.16166261
• Molar Refractivity: 87.6074 cm^3
• Polarizability: 33.78237 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-213°C

Safety Information

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

Product Information

• Purity: 95+%; 98%