HATU CAS#: 148893-10-1; 凯望编码 (ChemWhat Code): 93506

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名HATU
IUPAC Name[dimethylamino(triazolo[4,5-b]pyridin-3-yloxy)methylidene]-dimethylazanium;hexafluorophosphate
分子结构HATU CAS 148893-10-1
CAS编号 148893-10-1
NACRESNA.22
MDL NumberMFCD27957364
别名HATU
148893-10-1
2-(7-Aza-1H-benzotriazole-1-yl)-1,1,3,3-tetramethyluronium hexafluorophosphate
O-(7-Azabenzotriazol-1-yl)-N,N,N,N-tetramethyl uronium hexafluorophosphate
O-(7-Azabenzotriazol-1-yl)-N,N,N’,N’-tetramethyluronium hexafluorophosphate
分子式C10H15N6O*F6P
分子量380.233
InChIInChI=1S/C10H15N6O.F6P/c1-14(2)10(15(3)4)17-16-9-8(12-13-16)6-5-7-11-9;1-7(2,3,4,5)6/h5-7H,1-4H3;/q+1;-1
InChI KeyJNWBBCNCSMBKNE-UHFFFAOYSA-N
Canonical SMILESCN(C)C(=[N+](C)C)ON1C2=C(C=CC=N2)N=N1.F[P-](F)(F)(F)(F)F
Patent Information
No data available

Physical Data

AppearanceWhite or almost white powder
SolubilitySoluble in acetonitrile. Insoluble in water
Melting Point, °C Solvent (Melting Point)
183-185

Spectra

HATU CAS 148893-10-1 IRHATU CAS 148893-10-1 IR

Route of Synthesis (ROS)

Route of Synthesis (ROS) of HATU CAS 148893-10-1
Route of Synthesis (ROS) of HATU CAS 148893-10-1
ConditionsYield
With N-ethyl-N,N-diisopropylamine In N,N-dimethyl-formamide at 20℃; for 4h;

Experimental Procedure
Compound (3-2-1) (3.5 mg, 3.98 mmol) prepared by a solid-phase synthesis was dissolved in DMF (75 μL). Then, iPr2NEt (1.4 μL, 8.04 mmol) and HATU (1.4 mg, 3.68 mmol) were added to the resulting solution. The resulting mixture was stirred at room temperature for 4 hours in a nitrogen atmosphere. After confirmation of completion of the reaction, compound (3-2-3) (1.3 mg, 7.38 mmol) and iPr2NEt (1.3 μL, 7.46 mmol) were added thereto. The resulting mixture was stirred overnight at room temperature in a nitrogen atmosphere. After the reaction, the solvent in the reaction solution was distilled off. The residue was filtrated using a KIRIYAMA funnel and washed with CH2Cl2 and H2O. As a result, crude crystals of compound (3-2-4) were produced (3.0 mg, 73percent). 1H-NMR (500 MHz, DMSO-d6) δ: 11.33 (brs, 1H; NH), 10.34 (s, 1H; NH), 10.33 (s, 1H; NH), 10.27 (s, 1H; NH), 9.92 (s, 2H; NH), 9.73 (s, 1H; NH), 9.32 (brs, 1H; NH), 8.01 (brt, 1H; NH), 7.94 (s, 1H; CH), 7.56 (s, 1H; Im-H), 7.50 (s, 1H; Im-H), 7.46 (s, 1H; Im-H), 7.40 (brd, 1H, J = 8.5 Hz; CH), 7.31 (brd, 1H, J = 8.5 Hz; CH), 7.30 (d, 1H, J = 1.5 Hz; Py-H), 7.26 (d, 1H, J = 1.5 Hz; Py-H), 7.17 (d, 1H, J = 1.5 Hz; Py-H), 7.16 (s, 2H; y-Hx2), 6.90 (d, 1H, J = 1.5 Hz; Py-H), 6.85 (brs, 1H; CH), 4.00 (s, 3H; NCH3), 3.97 (s, 3H; NCH3), 3.95 (s, 3H; NCH3), 3.85 (s, 3H; NCH3), 3.84 (s, 3H; NCH3), 3.80 (s, 3H; NCH3), 3.20 (dt, 2H, J = 6.0 and 7.5 Hz; CH2), 2.36 (t, 2H, J = 7.5 Hz; CH2), 2.04 (s, 3H; COCH3), 1.79 (qu, 2H, J = 7.5 Hz; CH2); ESI-TOFMS m/e calcd. for C48H51N18O10 [M+ + H] 1039.40, found 1039.39

Safety and Hazards

Pictogram(s)flameexclamation-mark
SignalWarning
GHS Hazard StatementsH228: Flammable solid [Danger Flammable solids]
H315: Causes skin irritation [Warning Skin corrosion/irritation]
H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
H319: Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Information may vary between notifications depending on impurities, additives, and other factors. 
Precautionary Statement CodesP210, P240, P241, P261, P264, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P333+P313, P337+P313, P362, P363, P370+P378, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
For more detailed information, please visit ECHA C&L website

Other Data

TransportationClass 4.1; Packaging Group: II; UN Number: 1325
Under 2-8°C away from light
HS Code293399
StorageUnder 2-8°C away from light
Shelf Life1 year
Market PriceUSD 850/kg
Use Pattern
Reagent for:
Synthesis of Aurora A kinase inhibitors
HPLC assay to determine D- and L- acid enantiomers in human plasma
Amide bond formation reactions
Catalyst for:
Selective acylation
Selecocyclization-oxidation deselenation sequence
Peptide coupling reagent.
Preparation of N-arylsulfonamide-linked peptides by solid-phase synthesis.

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