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

• ChemBase ID: 142724
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(c1ccco1)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccco1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O5/c1-15(2,3)22-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-21-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)
• InChIKey: ITLDLSSPUNZCOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(furan-2-yl)acetic acid
• IUPAC Traditional name: [4-(tert-butoxycarbonyl)piperazin-1-yl](furan-2-yl)acetic acid
• Synonyms: 2-(4-Boc-piperazin-1-yl)-2-(furan-2-yl)acetic acid; 2-(4-Boc-哌嗪-1-基)-2-(呋喃-2-基)乙酸

Database IDs

• CAS Number: 870719-85-0
• MDL Number: MFCD04115157
• PubChem SID: 24883944; 162236950
• PubChem CID: 2762255

CALCULATED PROPERTIES

• Acid pKa: 2.8309026
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4469933
• LogD (pH = 7.4): -1.833757
• Log P: -0.07893484
• Molar Refractivity: 78.572 cm^3
• Polarizability: 30.749817 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-188 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H22N2O5

DETAILS

Sigma Aldrich - 653330

Packaging
1, 5 g in glass bottle