2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}but-3-enoic acid

• ChemBase ID: 142486
• Molecular Formular: C13H22N2O4
• Molecular Mass: 270.32478
• Monoisotopic Mass: 270.15795719
• SMILES: CC(C)(C)OC(=O)N1CCN(CC1)C(C=C)C(=O)O
• Canonical SMILES: C=CC(C(=O)O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H22N2O4/c1-5-10(11(16)17)14-6-8-15(9-7-14)12(18)19-13(2,3)4/h5,10H,1,6-9H2,2-4H3,(H,16,17)
• InChIKey: ZXJMXILXWUNTEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}but-3-enoic acid
• IUPAC Traditional name: 2-[4-(tert-butoxycarbonyl)piperazin-1-yl]but-3-enoic acid
• Synonyms: 2-[4-(tert-Butoxycarbonyl)piperazin-1-yl]-3-butanoic acid; 2-(4-Boc-piperazin-1-yl)-3-butenoic acid; 2-[4-(叔丁氧基羰基)哌嗪-1-基]-3-丁酸; 2-(4-Boc-哌嗪-1-基)-3-丁烯酸

Database IDs

• CAS Number: 870703-78-9
• MDL Number: MFCD07369763
• PubChem SID: 24883947; 162236715
• PubChem CID: 16217931

CALCULATED PROPERTIES

• Acid pKa: 1.0820835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2972612
• LogD (pH = 7.4): -1.655425
• Log P: -1.2890204
• Molar Refractivity: 70.7312 cm^3
• Polarizability: 27.69301 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 °C (D)(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50
• Safety Statements: 26-39-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H22N2O4

DETAILS

Sigma Aldrich - 653357

Packaging
1, 5 g in glass bottle