tert-butyl 4-[3-(ethoxycarbonyl)phenyl]piperazine-1-carboxylate

• ChemBase ID: 140043
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: CCOC(=O)c1cccc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-5-23-16(21)14-7-6-8-15(13-14)19-9-11-20(12-10-19)17(22)24-18(2,3)4/h6-8,13H,5,9-12H2,1-4H3
• InChIKey: CCLGNFZMWMCRCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(ethoxycarbonyl)phenyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(ethoxycarbonyl)phenyl]piperazine-1-carboxylate
• Synonyms: 1-tert-Butoxycarbonyl-4-(3-ethylbenzoate)piperazine; 1-tert-Butoxycarbonyl-4-[3-(ethoxycarbonyl)phenyl]piperazine; 1-Boc-4-[3-(ethoxycarbonyl)phenyl]piperazine; 1-叔丁氧羰基-4-(3-苯甲酸乙酯)哌嗪; 1-叔丁氧羰基-4-[3-(乙氧羰基)苯基]哌嗪; 1-Boc-4-[3-(乙氧羰基)苯基]哌嗪

Database IDs

• CAS Number: 261925-94-4
• MDL Number: MFCD07369778
• PubChem SID: 162234288; 24884016
• PubChem CID: 16217941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1887345
• LogD (pH = 7.4): 3.188838
• Log P: 3.1888392
• Molar Refractivity: 93.011 cm^3
• Polarizability: 35.49277 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-52/53
• Safety Statements: 26-36-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H26N2O4

DETAILS

Sigma Aldrich - 654124

Packaging
1, 10 g in glass bottle