Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 6973-51-9 | MDL No. : | MFCD00819610 |
Formula : | C7H5N3O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XPYJFCKUPMJFHE-UHFFFAOYSA-N |
M.W : | 195.20 | Pubchem ID : | 238934 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.85 |
TPSA : | 112.97 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 1.18 |
Log Po/w (XLOGP3) : | 1.86 |
Log Po/w (WLOGP) : | 1.79 |
Log Po/w (MLOGP) : | 0.16 |
Log Po/w (SILICOS-IT) : | 0.23 |
Consensus Log Po/w : | 1.05 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.419 mg/ml ; 0.00215 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.85 |
Solubility : | 0.0273 mg/ml ; 0.00014 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.0 |
Solubility : | 1.97 mg/ml ; 0.0101 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
86% | Stage #1: With nano-BF3/SiO2 In acetonitrile for 0.5 h; Cooling with ice Stage #2: With bromine In acetonitrile at 0 - 20℃; for 5 h; |
General procedure: A solution of substituted aniline (2 mmol) in acetonitrile (15 ml) was added to a solution of KSCN (8 mmol) in acetonitrile (15 ml). Then, 0.06 g (30 mol percent BF3) of nano-BF3/SiO2 was added to the mixture, then was placed in a freezing mixture of ice and salt and mechanically stirred for 30 min. Then, bromine (4 mmol, 0.2 ml) in acetonitrile (3 ml) as solvent was added from a dropping funnel at such a rate that the temperature never rose beyond 0°C. After all the bromine was added at 60 min, the solution was stirred for 4 h at room temperature. The progress of the reaction was monitored by TLC. Then, the mixture was poured into water with stirring and the mixture was heated to 70°C on a steam bath and filtered hot to remove the catalyst and the recovered catalyst was washed with acetone and reused in the reaction. The filtrate was neutralized with 10 percent NaOH solution and the precipitate was collected on a filter, dried and recrystallized from ethanol (10 ml) to afford the corresponding products. All of the 2-aminobenzothiazole products were identified by physical and spectroscopic data as reported below, compared and contrasted with authentic samples.#10;Spectral data for selected products#10;6-Bromo-1,3-benzothiazol-2-amine (2e) Yellow solid; Yield = 93 percent; m.p. =202–204°C; (m.p. = 203°C), FT-IR (KBr)/t(cm-1): 3315, 3012, 2835,1580, 1476, 1261, 920, 742, 512. 1H NMR (400 MHz, CDCl3)/d ppm: 5.44 (s, 2H, NH2) 7.4–7.5 (d, 2H, Ar–H), 7.71 (s, 1H, Ar–H); 13C NMR/(100 MHz, DMSO-d6)/d ppm: 119, 120.9, 125.15, 126.07, 133.1, 152.15, 167.75.#10; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
41% | Stage #1: at 10℃; for 0.5 h; Cooling with ice Stage #2: at 0 - 20℃; |
General procedure: GP2-1: In a flask were added by ammoniumthiocyanate (2.2 eq) and HOAc (5 volume), bromine (1.1 eq) in HOAc (5 volume)was added dropwise under ice-cooled condition, which was stirred at 10 0Cfor 30 min. After filtering off the solid, the filtrate was collected.In aseparate flask, aniline (1.0 eq) and HOAc (5 volume) were added. Then thefiltrate prepared above was added dropwise under 0 0C within 5 min.The mixture was kept stirring at rt overnight. After removal of solvent underreduced pressure, the residue was diluted with EA, neutralized with saturatedNa2CO3 solution, separated, passed through a pad ofCelite, and concentrated to dryness. The crude was purified by silica gelcolumn.GP2-2: To a round-bottomed flaskwas added 2-aminobenzothiazole (1.0eq) and CuCl2 (1.2 eq) in acetonitrile (10 volume), followed by slowaddition of tert-butyl nitrite (1.2eq). The gas evolved immediately. The reaction was greatly exothermic, and, ifnecessary, ice-water cooling was applied. The mixture was then stirred at rtfor hours, which was monitored by TLC. After completion, the reaction wasquenched by 1M HCl, washed by 1 M HCl twice and extracted by EA. The combinedorganic layer was washed by brine, dried over Na2SO4, concentrated and purifiedby flash column to give the product. |
[ 73458-39-6 ]
5-Nitrobenzo[d]thiazol-2-amine
Similarity: 0.94
[ 89793-81-7 ]
7-Nitrobenzo[d]thiazol-2-amine
Similarity: 0.90
[ 1477-42-5 ]
4-Methylbenzo[d]thiazol-2-amine
Similarity: 0.73
[ 14779-18-1 ]
7-Methylbenzo[d]thiazol-2-amine
Similarity: 0.73
[ 73458-39-6 ]
5-Nitrobenzo[d]thiazol-2-amine
Similarity: 0.94
[ 89793-81-7 ]
7-Nitrobenzo[d]thiazol-2-amine
Similarity: 0.90