1-tert-butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate

• ChemBase ID: 140179
• Molecular Formular: C20H29NO4
• Molecular Mass: 347.44856
• Monoisotopic Mass: 347.20965841
• SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H29NO4/c1-5-24-17(22)20(15-16-9-7-6-8-10-16)11-13-21(14-12-20)18(23)25-19(2,3)4/h6-10H,5,11-15H2,1-4H3
• InChIKey: CWWGEJKQPHMAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 4-ethyl 4-benzylpiperidine-1,4-dicarboxylate
• Synonyms: 4-(Phenylmethyl)-1,4-piperidinedicarboxylic acid 1-(1,1-dimethylethyl) 4-ethyl ester; Ethyl N-Boc-4-benzylpiperidine-4-carboxylate; N-Boc-4-苄基哌啶-4-羧酸乙酯

Database IDs

• CAS Number: 167263-10-7
• MDL Number: MFCD09038429
• PubChem SID: 162234423; 24885176
• PubChem CID: 16218271

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8005142
• LogD (pH = 7.4): 3.8005142
• Log P: 3.8005142
• Molar Refractivity: 96.7851 cm^3
• Polarizability: 38.04913 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.5028

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
• GHS Precautionary statements: P301 + P310
• 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): C20H29NO4

DETAILS

Sigma Aldrich - 673749

Packaging
1 g in glass bottle