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CAS No.: | 165534-43-0 |
---|---|
Name: | 3-(Diethoxyphosphoryloxy)-1,2,3-benzotrizin-4(3H)-one |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C11H14N3O5P |
Molecular Weight: | 299.223 |
Synonyms: | 1,2,3-Benzotriazin-4(3H)-one,3-[(diethoxyphosphinyl)oxy]- (9CI);DEPBT; |
EINECS: | 628-030-5 |
Density: | 1.42 g/cm3 |
Melting Point: | 75-77 °C |
Boiling Point: | 382.1 °C at 760 mmHg |
Flash Point: | 184.9 °C |
Appearance: | clear to faint yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 102.35000 |
LogP: | 1.40120 |
diethyl chlorophosphate
3-hydroxy-3,4-dihydrobenzotriazine-4-one
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
Conditions | Yield |
---|---|
With triethylamine In dichloromethane for 3h; | 82% |
With triethylamine In dichloromethane at 0℃; for 3h; | 82% |
phosphonic acid diethyl ester
3-hydroxy-3,4-dihydrobenzotriazine-4-one
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
Conditions | Yield |
---|---|
With triethylamine In dichloromethane; benzene for 4h; | 57% |
Z-Aib-OH
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
2-benzyloxycarbonylamino-2-methyl-propionic acid 4-oxo-4H-benzo[d][1,2,3]triazin-3-yl ester
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 37℃; |
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
1H-indol-1-amine
Conditions | Yield |
---|---|
With N-ethyl-N,N-diisopropylamine In water; N,N-dimethyl-formamide |
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)-acetamide
Conditions | Yield |
---|---|
With ammonia; N-ethyl-N,N-diisopropylamine In 1,4-dioxane; N,N-dimethyl-formamide |
N-benzoylpiperazine hydrochloride
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
Conditions | Yield |
---|---|
With triethylamine In water; N,N-dimethyl-formamide | |
With triethylamine In water; N,N-dimethyl-formamide |
(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-oxo-acetic acid
phenyl(piperidin-4-ylidene)acetonitrile
N-ethyl-N,N-diisopropylamine
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
{1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxo-acetyl]-piperidin-4-ylidene}-phenyl-acetonitrile
Conditions | Yield |
---|---|
In ethyl acetate; N,N-dimethyl-formamide |
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one
Conditions | Yield |
---|---|
With sodium hydrogencarbonate In tetrahydrofuran at 20℃; for 25h; Overall yield = 14.7 mg; |
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The IUPAC name of DEPBT is Diethyl (4-oxo-1,2,3-benzotriazin-3-yl) phosphate. With the CAS registry number 165534-43-0, it is also named as 3-(Diethoxyphosphoryloxy)-1,2,3-benzotrizin-4(3H)-one. The product's categories are Coupling Reagent; Peptide Coupling Reagents; Biochemistry; Condensation & Active Esterification; Coupling Reactions (Peptide Synthesis); Peptide Synthesis; Synthetic Organic Chemistry; Peptide; Building Blocks; Heterocyclic Building Blocks; Triazines; Antibiotics. Besides, it is light yellow crystalline powder, which should be stored in closed, ventilated, cool and dry place at -15 °C.
The other characteristics of DEPBT can be summarized as: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)H bond acceptors: 7; (6)H bond donors: 0; (7)Freely Rotating Bonds: 5; (8)Polar Surface Area: 90.37 Å2; (9)Index of Refraction: 1.611; (10)Molar Refractivity: 69.17 cm3; (11)Molar Volume: 199.1 cm3; (12)Surface Tension: 58.1 dyne/cm; (13)Density: 1.42 g/cm3; (14)Flash Point: 184.3 °C; (15)Melting point: 75-77 °C; (16)Enthalpy of Vaporization: 62.94 kJ/mol; (17)Boiling Point: 381.2 °C at 760 mmHg; (18)Vapour Pressure: 5.17E-06 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=P(OCC)(OCC)N1\N=N/c2ccccc2C1=O
(2)InChI:InChI=1/C11H14N3O4P/c1-3-17-19(16,18-4-2)14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
(3)InChIKey:IQRWMMIWGVPOBI-UHFFFAOYAF
(4)Std. InChI:InChI=1S/C11H14N3O4P/c1-3-17-19(16,18-4-2)14-11(15)9-7-5-6-8-10(9)12-13-14/h5-8H,3-4H2,1-2H3
(5)Std. InChIKey:IQRWMMIWGVPOBI-UHFFFAOYSA-N