HBTU

Iupac Name：[benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium;hexafluorophosphate

Molecular Weight：379.247

Modify Date.: 2022-11-07 10:18

Introduction: HBTU is a coupling reagent used in peptide synthesis. HBTU has been shown to effectively suppress racemization. View more+

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1. Names and Identifiers

1.1 Name: HBTU
1.2 Synonyms: (1H-Benzotriazol-1-yloxy)(dimethylamino)-N,N-dimethylmethaniminium hexafluorophosphate [benzotriazol-1-yloxy(dimethylamino)methylidene]-dimethylazanium,hexafluorophosphate EINECS 423-020-5 Methanaminium, N-[(1H-1,2,3-benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methyl-, hexafluorophosphate MFCD00075445 N,N,N″,N″-Tetramethyl-O-(1H-benzotriazol-1-yl)uronium hexafluorophosphate N-[(1H-1,2,3-Benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methylmethanaminium hexafluorophosphate N-[(1H-Benzotriazol-1-yloxy)(dimethylamino)methylene]-N-methylmethanaminium hexafluorophosphate N-[(1H-benzotriazol-1-yloxy)(dimethylamino)methylidene]-N-methylmethanaminium hexafluorophosphate O-(1H-BENZOTRIAZOL-1-YL)-N,N,N',N'-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE O-(BENZOTRIAZOL-1-YL)-N,N,N',N'-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE O-(Benzotriazol-1-yl)-N,N,N″,N″-tetramethyluronium hexafluorophosphate O-(BENZOTRIAZOL-1-YL)-N-N-N ,N -TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE O-Benzotriazol-1-yl-N,N,N',N'-tetramethyluronium hexafluorophosphate O-BENZOTRIAZOL-1-YL-N,N,N',N'-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE POLYMER BOUND O-BENZOTRIAZOL-1-YL-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE O-BENZOTRIAZOLE-1-YL-N,N,N',N'-TETRAMETHYLURONIUM HEXAFLUOROPHOSPHATE O-BENZOTRIAZOLE-N,N,N',N'-TETRAMETHYL-URONIUM O-BENZOTRIAZOLE-N,N,N',N'-TETRAMETHYL-URONIUM-HEXAFLUORO-PHOSPHATE T56 BNNNJ BOYN1&1&UK1&1 &&PF6- T56 BNNNJ BOYN1&1&UK1&1 &&PF6- salt

1.3 CAS No.: 94790-37-1

1.4 CID: 2733084

1.5 EINECS(EC#): 423-020-5; 619-076-7

1.6 Molecular Formula: C11H16F6N5OP (isomer)

1.7 Inchi: InChI=1S/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

1.8 InChkey: UQYZFNUUOSSNKT-UHFFFAOYSA-N

1.9 Canonical Smiles: CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1.F[P-](F)(F)(F)(F)F

1.10 Isomers Smiles: CN(C)C(=[N+](C)C)ON1C2=CC=CC=C2N=N1.F[P-](F)(F)(F)(F)F

2. Properties

2.1 Density: 1.5095

2.1 Melting point: 200℃

2.1 Flash Point: 200°C

2.1 Precise Quality: 379.10000

2.1 PSA: 59.78000

2.1 logP: 3.43200

2.1 Solubility: acetonitrile: 0.1?g/mL, clear

2.2 Appearance: White crystalline powder

2.3 Storage: Keep Cold.

2.4 Chemical Properties: white to light yellow powder

2.5 PH: 4.1 (1.6g/l, H2O)

2.6 Water Solubility: acetonitrile: 0.1?g/mL, clear

2.7 Stability: Stable. Incompatible with oxidizing agents.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Purification Methods: Wash the salt with H2O (3x), CH2Cl2 (3x), dry and recrystallise it from MeCN. Dry it in a vacuum and store it cold in the dark [Dourtoglou et al. Tetrahedron Lett 1269 1978, NMR: Dourtoglou and Gross Synthesis 572 1984]. Benzoxazolinone (2 -hydroxybenzoxazole) [59 -49 -4] M 135.1, m 137 -139o, 142 -143o(corrected), b 121-213o/17mm, 335-337o/760mm. Benzoxazolinone is purified by recrystallisation from aqueous Me2CO followed by distillation at atmospheric pressure, then in a vacuum. The methyl mercury salt recrystallises from aqueous EtOH and has m 156-158o. [Bywater et al. J Am Chem Soc 67 905 1945, Beilstein 27 III/IV 2677.] HBTUSupplier

3.2 Usage: HBTU is a coupling reagent used in peptide synthesis. HBTU has been shown to effectively suppress racemization.

4. Safety and Handling

4.1 Symbol: GHS07, GHS08

4.1 Hazard Codes: Xn

4.1 Signal Word: Danger

4.1 Risk Statements: R20/21/22;R36/37/38

4.1 Safety Statements: S26;S36/37/39

4.1 Hazard Declaration: H315-H317-H319-H334-H335

4.1 RIDADR: HAZARD

4.1 Caution Statement: P261-P280-P284-P304 + P340-P305 + P351 + P338-P342 + P311

4.1 WGK Germany: 3

4.1 Toxicity: LD50 orally in Rabbit: > 2000 mg/kg

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H317 May cause an allergic skin reaction H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

7. Synthesis Route

94790-37-1Total: 2 Synthesis Route

632-22-4 117 Suppliers

94790-37-1 273 Suppliers

Literatures:
Synthesis, , vol. NO. 7, p. 572 - 574
Yield: null

56043-45-9

62244-77-3

94790-37-1 273 Suppliers

Literatures:
Tetrahedron Letters, , vol. 30, # 15 p. 1927 - 1930
Yield: null

8. Precursor and Product

precursor:

56043-45-9

62244-77-3

632-22-4

product :

1823-69-4

960003-50-3

2592-95-2

960003-55-8

301675-24-1

856698-58-3

156571-69-6

960003-51-4

632-22-4

9. Other Information

9.0 Usage: O-(1H-Benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate is used as a coupling reagent for solid-phase peptide synthesis. It has been shown to effectively suppress racemization.

10. Computational chemical data

Molecular Weight: 379.247g/mol
Molecular Formula: C₁₁H₁₆F₆N₅OP
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 379.09966612
Monoisotopic Mass: 379.09966612
Complexity: 350
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 10
Topological Polar Surface Area: 46.2
Heavy Atom Count: 24
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2
CACTVS Substructure Key Fingerprint: AAADceBzocIAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAMAAgACAiBFgQzwLMQAACiASRiZACCBAUgEgA5mCA4dJgIYKKAkZGAIABggAAIyAcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

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