tert-butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate

• ChemBase ID: 297584
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: CCOc1ccccc1OC1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: CCOc1ccccc1OC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-5-21-15-8-6-7-9-16(15)22-14-10-12-19(13-11-14)17(20)23-18(2,3)4/h6-9,14H,5,10-13H2,1-4H3
• InChIKey: ATXCDNHUGWLCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(2-ethoxyphenoxy)piperidine-1-carboxylate; 1-Boc-4-(2-ethoxyphenoxy)piperidine; 1-Boc-4-(2-乙氧基苯氧基)哌啶

Database IDs

• CAS Number: 902836-72-0
• MDL Number: MFCD08064247
• PubChem SID: 180683115
• PubChem CID: 42553226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9416625
• LogD (pH = 7.4): 2.9416625
• Log P: 2.9416625
• Molar Refractivity: 88.8845 cm^3
• Polarizability: 34.95843 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%