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Name	3-(Diethoxyphosphoryloxy)-1,2,3-benzotrizin-4(3H)-one	EINECS	628-030-5
CAS No.	165534-43-0	Density	1.42 g/cm³
PSA	102.35000	LogP	1.40120
Solubility	N/A	Melting Point	75-77 °C
Formula	C₁₁H₁₄N₃O₅P	Boiling Point	382.1 °C at 760 mmHg
Molecular Weight	299.223	Flash Point	184.9 °C
Transport Information	N/A	Appearance	clear to faint yellow liquid
Safety	26-36	Risk Codes	36/37/38
Molecular Structure		Hazard Symbols	Xi
Synonyms	1,2,3-Benzotriazin-4(3H)-one,3-[(diethoxyphosphinyl)oxy]- (9CI);DEPBT;	Article Data	2

3-(Diethoxyphosphoryloxy)-1,2,3-benzotrizin-4(3H)-one Synthetic route

: 814-49-3
diethyl chlorophosphate

: 28230-32-2
3-hydroxy-3,4-dihydrobenzotriazine-4-one

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

Conditions

Conditions	Yield
With triethylamine In dichloromethane for 3h;	82%
With triethylamine In dichloromethane at 0℃; for 3h;	82%

: 762-04-9
phosphonic acid diethyl ester

: 28230-32-2
3-hydroxy-3,4-dihydrobenzotriazine-4-one

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

Conditions

Conditions	Yield
With triethylamine In dichloromethane; benzene for 4h;	57%

: 15030-72-5
Z-Aib-OH

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

: 654651-46-4
2-benzyloxycarbonylamino-2-methyl-propionic acid 4-oxo-4H-benzo[d][1,2,3]triazin-3-yl ester

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 37℃;

N-benzoyl-(R)-methylpiperazine hydrochloride: N-benzoyl-(R)-methylpiperazine hydrochloride

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

: 53406-38-5
1H-indol-1-amine

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In water; N,N-dimethyl-formamide

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

: 1378780-41-6
2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)-acetamide

Conditions

Conditions	Yield
With ammonia; N-ethyl-N,N-diisopropylamine In 1,4-dioxane; N,N-dimethyl-formamide

potassium 2-pyrrolecarboxaldehyde-4-oxoacetate: potassium 2-pyrrolecarboxaldehyde-4-oxoacetate

: 56227-55-5, 79332-89-1
N-benzoylpiperazine hydrochloride

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

: N-benzoyl-N'-[(2-carboxaldehyde-pyrrole-4-yl)-oxoacetyl]-piperazine

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide
With triethylamine In water; N,N-dimethyl-formamide

: 791053-66-2
(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-oxo-acetic acid

: 676490-69-0
phenyl(piperidin-4-ylidene)acetonitrile

: 7087-68-5
N-ethyl-N,N-diisopropylamine

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

: 676490-39-4
{1-[2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-oxo-acetyl]-piperidin-4-ylidene}-phenyl-acetonitrile

Conditions

Conditions	Yield
In ethyl acetate; N,N-dimethyl-formamide

: C42H51N7O10S5Si

: C35H47N5O8S2Si

: 165534-43-0
3-[(diethoxyphosphinyl)oxy]-1,2,3-benzotriazin-4(3H)-one

A: C77H96N12O17S7Si2

B: C81H105N12O20PS7Si2

Conditions

Conditions	Yield
With sodium hydrogencarbonate In tetrahydrofuran at 20℃; for 25h; Overall yield = 14.7 mg;

3-(Diethoxyphosphoryloxy)-1,2,3-benzotrizin-4(3H)-one Specification

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

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