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Cas Database

Name	2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate	EINECS	423-020-5
CAS No.	94790-37-1	Density	N/A
PSA	59.78000	LogP	3.43200
Solubility	acetonitrile: 0.1 g/mL, clear	Melting Point	200- 202 °C
Formula	C₁₁H₁₆N₅O^.PF₆	Boiling Point	N/A
Molecular Weight	379.245	Flash Point	200°C
Transport Information	N/A	Appearance	white to light yellow powder
Safety	26-36/37/39	Risk Codes	36/37/38-20/21/22
Molecular Structure		Hazard Symbols	Xn,Xi
Synonyms	o-Benzotriazol-1-yl-N,N,N',N'-tetramethyluronium hexafluorophosphate;o-Benzotriazol-1-yl-tetramethyluronium hexafluorophosphate;HBTU;	Article Data	4

2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate Synthetic route

: 2592-95-2
benzotriazol-1-ol

: N,N,N',N'-tetramethylchloroformamidinium hexafluorophosphate

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

Conditions

Conditions	Yield
With triethylamine In dichloromethane	100%

: 56043-45-9, 13829-06-6
N,N,N',N'-tetramethylchlorformamidinium chloride

: 62244-77-3
1-Hydroxy-1,2,3-benzotriazole potassium salt

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

Conditions

Conditions	Yield
With potassium hexafluorophosphate; potassium chloride

: 632-22-4
tetramethylurea

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: phosgene / toluene / 0.25 h 2: aq. ammonium hexafluorophosphate / CH2Cl2 3: 100 percent / N(C2H5)3 / CH2Cl2 View Scheme
Multi-step reaction with 2 steps 1: oxalyl chloride 2: KPF6,KCl View Scheme

: C11H13N2O2Pol

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

: C16H25N4O3(1+)

Conditions

Conditions	Yield
Stage #1: C11H13N2O2Pol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide for 0.166667h; 2-chlorotrityl chloride resin; Stage #2: With trifluoroacetic acid In dichloromethane	100%

: 1-{[(3aR,4R,6aS)-5-(tert-butoxycarbonyl)-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl}-1H-pyrrole-2-carboxylic acid

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

: tert-butyl (3aR,4R,6aS)-4-{[2-{[(1H-benzo[d][1,2,3]triazol-1-yl)oxy]carbonyl}-1H-pyrrol-1-yl]methyl}-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	100%

: 1-{[(3aR,4R,6aS)-5-(tert-butoxycarbonyl)-2,2-dimethyltetrahydro-4H-[1,3]dioxolo[4,5-c]pyrrol-4-yl]methyl}-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylic acid

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

: tert-butyl (3aR,4R,6aS)-4-[(2-{[(1H-benzo[d][1,2,3]triazol-1-yl)oxy]carbonyl}-4-(4-methoxyphen-yl)-1Hpyrrol-1-yl)methyl]-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	98%

: 4-(4-methoxyphenyl)-1-methyl-1H-pyrrole-2-carboxylic acid

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

: 1H-benzo[d][1,2,3]triazol-1-yl 4-(4-methoxyphenyl)-1-methyl-1H-pyrrole-2-carboxylate

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide at 20℃;	96%

: 5455-59-4
2-Nitrobenzenesulfonamide

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

: N-(bis-dimethylamino-methylene)-2-nitro-benzenesulfonamide

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h;	95%

: 18512-85-1
N-benzoyl-p-toluenesulfonimidamide

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

: N-(N',N',N'',N''-tetramethyl)[(N'''-benzoyl-p-tolyl)sulfonimidoyl]guanidine

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 1h;	95%

: 49627-27-2
sulindac sulfide

: 94790-37-1
O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate

: 944159-30-2
(Z)-N-(2-(dimethylamino)ethyl)-2-(5-fluoro-2-methyl-1-(4-(methylsulfonyl)benzylidene)-1H-inden-3-yl)acetamide

Conditions

Conditions	Yield
With (4-aminomethylphenyl)dimethylamine In N,N-dimethyl-formamide at 0 - 20℃;	94%

2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate Specification

The 2-(1H-Benzotriazol-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate, with the CAS registry number 94790-37-1, is also known as o-Benzotriazol-1-yl-N,N,N',N'-tetramethyluronium hexafluorophosphate. It belongs to the product categories of Peptide Coupling Agents; Amino Acid Derivatives; Starting Raw Materials & Intermediates; Protected Amino Acid & Peptides; Peptide Coupling Reagents; Biochemistry; Condensation & Active Esterification; Coupling Reactions (Peptide Synthesis); Peptide Synthesis; Synthetic Organic Chemistry; Peptide. Its EINECS registry number is 423-020-5. Its systematic name is called [benzotriazol-1-yloxy(dimethylamino)methylene]-dimethyl-ammonium hexafluorophosphate. The product should be sealed and stored in cool, dry place at temperature of 2-8 °C . What's more, it should be protected from strong oxides.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: CN(C)C(=[N+](C)C)On1c2ccccc2nn1.F[P-](F)(F)(F)(F)F
(2)InChI: InChI=1/C11H16N5O.F6P/c1-14(2)11(15(3)4)17-16-10-8-6-5-7-9(10)12-13-16;1-7(2,3,4,5)6/h5-8H,1-4H3;/q+1;-1
(3)InChIKey: UQYZFNUUOSSNKT-UHFFFAOYAE

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