Fmoc-L-threoninol p-carboxybenzacetal CAS#: 205109-16-6

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product NameFmoc-L-threoninol p-carboxybenzacetal
IUPAC NameNo data available
Molecular StructureStructure of Fmoc-L-threoninol p-carboxybenzacetal CAS 205109-16-6
CAS Registry Number 205109-16-6
EINECS NumberNo data available
MDL NumberNo data available
Beilstein Registry NumberNo data available
SynonymsN-fluorenyl-9-ylmethoxycarbonyl-L-threoninol p-carboxybenzacetal, Fmoc-L-threoninol p-carboxybenzacetal; CAS No: 205109-16-6
Molecular FormulaC27H25NO6
Molecular Weight459.49100
InChIInChI=1S/C27H25NO6/c1-16-24(15-32-26(34-16)18-12-10-17(11-13-18)25(29)30)28-27(31)33-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,16,23-24,26H,14-15H2,1H3,(H,28,31)(H,29,30)/t16-,24-,26?/m1/s1
InChI KeyWLFXKBDLHCXMDM-PCEAPXDCSA-N
Canonical SMILESO=C(O)C1=CC=C(C2OC[[email protected]@H](NC(OCC3C4=C(C5=C3C=CC=C5)C=CC=C4)=O)[[email protected]@H](C)O2)C=C1
Patent Information
No data available

Physical Data

AppearanceWhite to off-white solid powder
SolubilityNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C
86 – 88
Concentration (Optical Rotatory Power)Solvent (Optical Rotatory Power)Optical Rotatory Power, degWavelength (Optical Rotatory Power), nmTemperature (Optical Rotatory Power), °C
0.02 g/100mlCH2Cl2-3358925

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Coupling NucleiSolvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts1HCDCl3300.13
1H1HCDCl3300.13
Chemical shifts13Cdimethylsulfoxide-d675.48
Chemical shifts13CCDCl3
Chemical shifts1HCDCl3
Fmoc-L-threoninol p-carboxybenzacetal CAS#: 205109-16-6 NMRFmoc-L-threoninol p-carboxybenzacetal CAS 205109-16-6 NMR

Route of Synthesis (ROS)

Route of Synthesis (ROS) of Fmoc-L-threoninol p-carboxybenzacetal CAS 205109-16-6
Route of Synthesis (ROS) of Fmoc-L-threoninol p-carboxybenzacetal CAS 205109-16-6
ConditionsYield
With toluene-4-sulfonic acid In chloroform Heating;95%
With toluene-4-sulfonic acid; dimethyl sulfoxide In dichloromethane; chloroform Cycloaddition; Heating;91%
With toluene-4-sulfonic acid In toluene for 20h; Heating;51%

Safety and Hazards

GHS Hazard StatementsNo data available
For more detailed information, please visit ECHA C&L website

Source: European Chemicals Agency (ECHA)
License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
License URL: https://echa.europa.eu/web/guest/legal-notice
Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate
URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446
Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database

Other Data

TransportationNo data available
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
Molecular Weight459.499
logP4.629
HBA7
HBD2
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)94.09
Rotatable Bond (RotB)7
Matching Veber Rules2
Use Pattern
Used to Linker reagents of synthesize peptides

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