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Basic information
- CAS
2547-66-2- Standard SMILES
c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1- InChIKey
VWVZIRPJPFJGFE-UHFFFAOYSA-N- Molecular formula
- C24H27N3
- Average molar mass
- 357.5 g/mol
- Monoisotopic mass
- 357.22049787
Names & identifiers
- Preferred name
- 1,3,5-Tribenzylhexahydro-1,3,5-triazine
- IUPAC
- 1,3,5-tribenzyl-1,3,5-triazinane
- English name
- 1,3,5-Tribenzylhexahydro-1,3,5-triazine
- Molecular formula
- C24H27N3
- Molecular weight
- 357.49
Names & synonyms
1,3,5-Tribenzylhexahydro-1,3,5-triazine1,3,5-Triazine, hexahydro-1,3,5-tris(phenylmethyl)-EINECS 219-831-7DTXSID80180157NSC 169717RefChem:412625DTXCID90102648219-831-71,3,5-tribenzyl-1,3,5-triazinane2547-66-2MFCD00014599C24H27N3
Show more names
LABOTEST-BB LT001382011,3,5-TRIBENZYLHEXAHYDRO-S-TRIAZINEHexahydro-1,3,5-tribenzyl-1,3,5-triazine1,3,5-Tribenzylhexahydro-1,3,5-triazine 98%1,3,5-Tribenzyl-1,3,5-triazinane - [T94291]1,3,5-TRIBENZYLHEXAHYDRO-1,3,5-TRIAZINE 98+%
NB44XJH3W2Hexahydro-1,3,5-tris(phenylmethyl)-1,3,5-triazineNSC-1697171,3,5-tribenzyl-[1,3,5]triazinane1,3,5-trisbenzyl-1,3,5-triazaperhydroineNSC169717UNII-NB44XJH3W2SCHEMBL1639911
Database identifiers
- CAS
2547-66-2- PubChem CID
- 75685
- DTXSID
DTXSID80180157- UNII
- NB44XJH3W2
- EC Number
Properties
Computed structural propertiesFilling in
- XLogP
- 4.9
- Topological polar surface area
- 9.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Melting point
- 49 · 49-51 °C(lit.)
- Boiling point
- 100 °C0.005 · 100 °C0.005 mm Hg(lit.)
- Density
- 113 · 113
- refractive index
- 1.627 · 1.6270 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- solid
- pka
- 5.46 · 5.46±0.20(Predicted)
- Appearance
- White to off-white Solid
- InChI
- 1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2
- InChIKey
- VWVZIRPJPFJGFE-UHFFFAOYSA-N
- SMILES
- C1N(CN(CN1Cc2ccccc2)Cc3ccccc3)Cc4ccccc4
- FDA UNII
- 44 XJH3W2 · NB44XJH3W2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information1,3,5-Tribenzylhexahydro-1,3,5-triazine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
Regulatory information
Regulatory Information1,3,5-Tribenzylhexahydro-1,3,5-triazine: Does not have an individual approval but may be used under an appropriate group standard
Safety data
Chemistry & industry
Applications
Uses1,3,5-Tribenzyl-1,3,5-triazinane is used as a reagent in the synthesis of phosphinic acid based N-Acetylated alpha-linked acidic dipeptidase (NAALADase) inhibitors, which may potentially be used for the treatment of both neurodegenerative disorders and peripheral neuropathies.
Uses1,3,5-Tribenzylhexahydro-1,3,5-triazine is used as a reagent in the synthesis of phosphinic acid based NAALADase inhibitors which may potentially be used for the treatment of both neurodegenerative disorders and peripheral neuropathies.
Uses1,3,5-Tribenzylhexahydro-1,3,5-triazine was used:in the synthesis of alkyl β-aminocarboxylates via trifluoromethanesulfonic acid catalyzed reaction with ketene silyl acetalsas ligand to study the assembling process of a heterogeneous Cr-based single-site ethylene trimerization catalyst by X-ray absorption spectroscopyas ligand during conversion of Phillips Cr/SiO2 polymerisation catalyst to ethylene trimerisation catalyst after assembling new active sites on the silica surface
Upstream & downstream products
Upstream raw materials
Related reactions
4 records
Compound notes
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