2-amino-5-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid

• ChemBase ID: 44633
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: c1(cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1N)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)C(=O)O)N)OC(C)(C)C
• InChI: InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)19-8-6-18(7-9-19)11-4-5-13(17)12(10-11)14(20)21/h4-5,10H,6-9,17H2,1-3H3,(H,20,21)
• InChIKey: HCLCVKKQWSTILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}benzoic acid
• IUPAC Traditional name: 2-amino-5-[4-(tert-butoxycarbonyl)piperazin-1-yl]benzoic acid
• Synonyms: 2-Amino-5-[4-(tert-butoxycarbonyl)piperazino]-benzenecarboxylic acid; 2-amino-5-[4-(tert-butoxycarbonyl)piperazino]benzenecarboxylic acid

Database IDs

• MDL Number: MFCD11841026
• PubChem SID: 162049396
• PubChem CID: 36995546

CALCULATED PROPERTIES

• Acid pKa: 5.8984346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6963259
• LogD (pH = 7.4): 0.34410417
• Log P: 2.3072114
• Molar Refractivity: 88.1937 cm^3
• Polarizability: 32.733795 Å^3
• Polar Surface Area: 96.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221 °C; 219-221°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%