Structure of 94084-75-0
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
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CAS No. : | 94084-75-0 |
Formula : | C11H10N2O2 |
M.W : | 202.21 |
SMILES Code : | O=C(O)C1=CC=C(CN2C=CN=C2)C=C1 |
MDL No. : | MFCD09736739 |
InChI Key : | PBTHRDAMTTXZFL-UHFFFAOYSA-N |
Pubchem ID : | 10330479 |
GHS Pictogram: |
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Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; In N,N-dimethyl-formamide; | (a) 1-Acetyl-3-{1-hydroxy-1-[4-(imidazol-1-yl-methyl)-phenyl]-methylidene}-5-nitro-2-indolinone Prepared analogously to Example 10(a) from 1-acetyl-5-nitro-indolinone and 4-(imidazol-1-ylmethyl)benzoic acid in dry DMF in the presence of TBTU, HOBT and Hunig's base. Yield: 89% of theory; Melting point: 235-237 C.; C21 H16 N4 O5 (404.39); Calc.: molar peak (M-H)- =403; Found: molar peak (M-H)- =403. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Ca. 58% | In water; at 120.0℃; for 240.0h;Autoclave; High pressure; | A mixture of AgNO3 (0.034 g, 0.20 mmol), Himbz(0.025 g, 0.10mmol), with a mole ratio of 2:1 was dissolved in 8mL H2O and stirredfor 15 min. The final mixture was placed in a Teflon-lined stainless steel vessel(20 mL) under autogenous pressure and heated at 120 C for 10 days. After slowly cooling to the room temperature, the mixture was washed with distilled water and colourless-block crystals were filtered off and dried at room temperature (yield ca.58%, based on Himbz). Elemental analysis (%): Calc. for C22H19AgN4O4 (Mr: 511.28):C, 51.68; N, 10.96; H, 3.75. Found: C, 51.70; N, 10.99; H, 3.76%. IR (cm-1): 3555 (br,s), 3102 (w), 2921 (w), 1710 (vs), 1605 (vs), 1530 (vs), 1381 (s), 1307 (m), 1120(m), 785 (vs), 773 (s), 638 (w), 520 (w), 479 (w). 1H NMR (DMSO-d6, 400 MHz)δ(ppm): 10.18 (s, 1H, Himbz-COOH), 7.82 (m, 8H, Himbz-H2,3,5,6), 7.69(d, 4H,Himbz-H9,10), 7.22(s, 2H, Himbz-H8), 5.33(s, 4H, -CH2). |
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