1-tert-butyl 4-ethyl 4-[(4-bromophenyl)methyl]piperidine-1,4-dicarboxylate

• ChemBase ID: 140591
• Molecular Formular: C20H28BrNO4
• Molecular Mass: 426.34462
• Monoisotopic Mass: 425.12017038
• SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)Br
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)Br
• InChI: InChI=1S/C20H28BrNO4/c1-5-25-17(23)20(14-15-6-8-16(21)9-7-15)10-12-22(13-11-20)18(24)26-19(2,3)4/h6-9H,5,10-14H2,1-4H3
• InChIKey: DVFVYGOJZOUJJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-[(4-bromophenyl)methyl]piperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-[(4-bromophenyl)methyl]piperidine-1,4-dicarboxylate
• Synonyms: Ethyl N-Boc-4-(4-bromobenzyl)piperidine-4-carboxylate; N-Boc-4-(4-溴苄基)哌啶-4-羧酸乙酯

Database IDs

• CAS Number: 912617-73-3
• MDL Number: MFCD08705291
• PubChem SID: 162234834; 24885184
• PubChem CID: 16218272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.569267
• LogD (pH = 7.4): 4.569267
• Log P: 4.569267
• Molar Refractivity: 104.4079 cm^3
• Polarizability: 40.836716 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H413
• GHS Precautionary statements: 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: 96%
• Empirical Formula (Hill Notation): C20H28BrNO4

DETAILS

Sigma Aldrich - 673870

Packaging
1 g in glass bottle