1,5,7-Triazabicyclo[4.4.0]dec-5-ene
Synonym(s):TBD;Hhpp;‘7-Methyl-1,5,7-triazabicyclo[4.4.0]dec-5-ene’ on polystyrene;1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine;1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidine bound to polystyrene
- CAS NO.:5807-14-7
- Empirical Formula: C7H13N3
- Molecular Weight: 139.2
- MDL number: MFCD00043003
- EINECS: 227-367-1
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-10-31 18:15:48
What is 1,5,7-Triazabicyclo[4.4.0]dec-5-ene?
Chemical properties
Light yellow crystalline
The Uses of 1,5,7-Triazabicyclo[4.4.0]dec-5-ene
1,5,7-Triazabicyclo[4.4.0]dec-5-ene may be used as organocatalyst for aminolysis of esters. It may be used as catalyst for direct addition of P(O)-H bonds (dialkyl phosphites and diphenyl phosphonite) across various activated alkenes. Polymer supported 1,5,7-triazabicyclo[4.4.0]dec-5-ene (PTBD) was used as a base and a reagent scavenger for the synthesis of aryl ethers from phenols and alkyl or aryl halides.
What are the applications of Application
1,5,7-Triazabicyclo[4.4.0]dec-5-ene is a bicyclic guanidine base
Definition
ChEBI: 3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine is a member of pyrimidines.
General Description
1,5,7-Triazabicyclo[4.4.0]dec-5-ene, a bicyclic guanidine base, has been found to be an excellent catalyst for Michael and Michael-type reactions. It forms 1:1 complex with lasalocid acid and crystal structure of the complex has been studied by X-ray diffraction, FT-IR spectroscopy and 1H NMR.
Purification Methods
1,5,7-Triazabicyclo[4.4.0]dec-5-ene crystallises from Et2O but readily forms white crystals of the carbonate. It is a strong base (see pK, i.e. about 100 times more basic than tetramethylguanidine). The picrate has m 220.5-222o (from EtOH). It forms the 5-nitro derivative m 14.5-160o that gives a 5-nitro nitrate salt m 100-101o (from EtOH/Et2O) and a 5-nitro picrate m 144-145o (from H2O) [McKay & Kreling Can J Chem 35 1438 1957, Schwesinger Chimia 39 369 1985, Hilpert et al. J Chem Soc, Chem Commun 1401 1983, Kamfen & Eschenmoser Helv Chim Acta 72 185 1989]. [Beilstein 26 III/IV 60.]
Properties of 1,5,7-Triazabicyclo[4.4.0]dec-5-ene
Melting point: | 125-130 °C(lit.) |
Boiling point: | 222.3±23.0 °C(Predicted) |
Density | 1.28±0.1 g/cm3(Predicted) |
storage temp. | under inert gas (nitrogen or Argon) at 2–8 °C |
solubility | toluene: soluble1 g/15 mL |
form | powder to crystal |
pka | 14.47±0.20(Predicted) |
color | White to Almost white |
BRN | 3242 |
InChI | InChI=1S/C7H13N3/c1-3-8-7-9-4-2-6-10(7)5-1/h1-6H2,(H,8,9) |
CAS DataBase Reference | 5807-14-7(CAS DataBase Reference) |
Safety information for 1,5,7-Triazabicyclo[4.4.0]dec-5-ene
Signal word | Danger |
Pictogram(s) |
Corrosion Corrosives GHS05 |
GHS Hazard Statements |
H314:Skin corrosion/irritation |
Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P330+P331:IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353:IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
Computed Descriptors for 1,5,7-Triazabicyclo[4.4.0]dec-5-ene
InChIKey | FVKFHMNJTHKMRX-UHFFFAOYSA-N |
SMILES | C12=NCCCN1CCCN2 |
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