[ CAS No. 756839-44-8 ]

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Quality Control of [ 756839-44-8 ]

COA NMR CNMR HPLC LC-MS

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SDS

Alternatived Products of [ 756839-44-8 ]

Product Details of [ 756839-44-8 ]

CAS No. :	756839-44-8	MDL No. :	MFCD22380221
Formula :	C₉H₁₀N₂O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	162.19	Pubchem ID :	-
Synonyms :

Computed Properties of [ 756839-44-8 ]

TPSA :Topological Polar Surface Area	-	H-Bond Acceptor Count :	-
XLogP3 :	-	H-Bond Donor Count :	-
SP3 :	-	Rotatable Bond Count :	-

Safety of [ 756839-44-8 ]

Signal Word:		Class:
Precautionary Statements:		UN#:
Hazard Statements:		Packing Group:

Application In Synthesis of [ 756839-44-8 ]

Upstream synthesis route of [ 756839-44-8 ]
Downstream synthetic route of [ 756839-44-8 ]

[ 756839-44-8 ] Synthesis Path-Upstream 1~1

1
[ 124-41-4 ]
[ 756839-44-8 ]
[ 541539-88-2 ]

Reference： [1] Chemistry - An Asian Journal, 2018, vol. 13, # 16, p. 2109 - 2116

[ 756839-44-8 ] Synthesis Path-Downstream 1~1

1
[ 3522-07-4 ]
[ 74-88-4 ]
[ 756839-44-8 ]

Yield	Reaction Conditions	Operation in experiment
47%	With potassium carbonate; In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; N,N-dimethyl-formamide;	Step A: 5-Methoxy-1-methyl-1H-indazole (2t): A solution of <strong>[3522-07-4]6-methoxy indazole</strong> (1t) (5 g, 33.75 mmol; see Tet Lett., 43(15): 2695 (2002)) in DMF (200 mL) was treated with potassium carbonate (6.06 g, 43.87 mmol) at room temperature. After stirring at for 15 minutes, methyl iodide (2.33 mL, 37.12 mmol) was added. The resulting mixture was heated at 110 C. for 18 hours. LC showed minor starting material left. Additional methyl iodide was added (2.33 mL) and stirring continued for an additional 18 hours. LC showed a 2:1 mixture of the N1 to N2 alkylated isomers. The solvent was evaporated in vacuo and the residue taken up in DCM and washed with 1N HCl. The organic layer was filtered through 1 PS paper, evaporated in vacuo and purified on the Biotage eluding with 4:3, 3:1 hexane/Et2O. The desired combined fractions (N1 isomer) were evaporated in vacuo to provide the desired product (2t) as a yellow oil (2.57 g; 47%). 1H NMR (400 MHz, CDCl3) delta 7.38 (d, J=7.8 Hz, 1H), 7.17 (dd, J=7.8, 1.6 Hz, 1H), 7.13 (d, J=1.6 Hz, 1H), 5.19-5.18 (m, 1H), 4.51-4.44 (m, 1H), 4.43-4.36 (m, 1H), 2.53-2.45 (m, 1H), 2.36-2.30 (m, 1H); MS (ESI+) m/z 163 (M+H) detected.
47%	With potassium carbonate; In 4-(dicyanomethylene)-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran; N,N-dimethyl-formamide;	Step A: 5-Methoxy-1-methyl-1H-indazole (2t): A solution of <strong>[3522-07-4]6-methoxy indazole</strong> (1t) (5 g, 33.75 mmol; see Tet Lett., 43(15): 2695 (2002)) in DMF (200 mL) was treated with potassium carbonate (6.06 g, 43.87 mmol) at room temperature. After stirring at for 15 minutes, methyl iodide (2.33 mL, 37.12 mmol) was added. The resulting mixture was heated at 110 C. for 18 hours. LC showed minor starting material left. Additional methyl iodide was added (2.33 mL) and stirring continued for an additional 18 hours. LC showed a 2:1 mixture of the N1 to N2 alkylated isomers. The solvent was evaporated in vacuo and the residue taken up in DCM and washed with 1N HCl. The organic layer was filtered through 1PS paper, evaporated in vacuo and purified on the Biotage eluding with 4:3, 3:1 hexane/Et2O. The desired combined fractions (N1 isomer) were evaporated in vacuo to provide the desired product (2t) as a yellow oil (2.57 g; 47%). 1H NMR (400 MHz, CDCl3) delta 7.38 (d, J=7.8 Hz, 1H), 7.17 (dd, J=7.8, 1.6 Hz, 1H), 7.13 (d, J=1.6 Hz, 1H), 5.19-5.18 (m, 1H), 4.51-4.44 (m, 1H), 4.43-4.36 (m, 1H), 2.53-2.45 (m, 1H), 2.36-2.30 (m, 1H); MS (ESI+) m/z 163 (M+H) detected.

Reference： [1]Patent: US2004/180896,2004,A1
[2]Patent: US2004/192653,2004,A1

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Application In Synthesis of [ 756839-44-8 ]

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Code	Phrase
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H201	Explosive; mass explosion hazard
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
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H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 756839-44-8 ]

Quality Control of [ 756839-44-8 ]

Related Doc. of [ 756839-44-8 ]

Product Details of [ 756839-44-8 ]

Computed Properties of [ 756839-44-8 ]

Safety of [ 756839-44-8 ]

Application In Synthesis of [ 756839-44-8 ]

[ 756839-44-8 ] Synthesis Path-Upstream 1~1

[ 756839-44-8 ] Synthesis Path-Downstream 1~1

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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