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. : | 65948-19-8 | MDL No. : | MFCD02765687 |
Formula : | C13H10N2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AGCIBKULIKCGAH-UHFFFAOYSA-N |
M.W : | 242.30 | Pubchem ID : | 2344996 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 70.54 |
TPSA : | 76.38 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.97 cm/s |
Log Po/w (iLOGP) : | 2.36 |
Log Po/w (XLOGP3) : | 3.96 |
Log Po/w (WLOGP) : | 3.68 |
Log Po/w (MLOGP) : | 2.47 |
Log Po/w (SILICOS-IT) : | 3.46 |
Consensus Log Po/w : | 3.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.36 |
Solubility : | 0.0106 mg/ml ; 0.0000439 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.26 |
Solubility : | 0.00132 mg/ml ; 0.00000544 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.88 |
Solubility : | 0.00323 mg/ml ; 0.0000133 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | 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 |
---|---|---|
65% | With bromine In formic acid; acetic acid at -3 - 0℃; Inert atmosphere; Darkness | General procedure: The synthesis of 6-ethoxy-1,3-benzothiazol-2-amine (1c), obtained following a general procedure for the preparation of aminobenzothiazoles described in the literature [13,14] is described. Aniline 6c (1.0 g, 7.36 mmol) and NH4SCN (1.6 g, 21.9 mmol) were dissolved in a 20percent formic acid–glacial acetic acid mixture (100 mL) and cooled to−3 °C with stirring, under N2. With the exclusion of light from the reaction mixture, bromine (0.30 mL dissolved in 20 mL of glacial acetic acid) was added dropwise, while the reaction temperature was kept between −3°C and 0 °C. The light shield was removed and the mixture was allowed to warm to room temperature overnight. Sodium hydroxide pellets and ice were added with stirring until pH 11 was attained, and the mixture was extracted with EtOAc. The organic layer was separated and filtered through celite to remove polythiocyanogen (SCN)n. The organic layer was then washed with water, saturated NaHCO3 and brine; then, the solvent was evaporated in vacuo. The residue was purified by flash chromatography (EtOAc/petroleum ether 1:1) to give 0.93 g (65percent) of an orange solid: |
[ 101078-51-7 ]
6-Methoxy-2-(p-tolyl)benzo[d]thiazole
Similarity: 0.67
[ 566169-93-5 ]
2-(4-(Methylamino)phenyl)benzo[d]thiazol-6-ol
Similarity: 0.62
[ 10205-71-7 ]
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
Similarity: 0.57
[ 315703-52-7 ]
N-(4-Ethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)thiazol-2-amine
Similarity: 0.54
[ 54346-87-1 ]
5-Methoxybenzo[d]thiazol-2-amine
Similarity: 0.96
[ 6294-52-6 ]
5,6-Dimethoxybenzo[d]thiazol-2-amine
Similarity: 0.95
[ 5464-79-9 ]
2-Amino-4-methoxybenzothiazole
Similarity: 0.83
[ 54346-87-1 ]
5-Methoxybenzo[d]thiazol-2-amine
Similarity: 0.96
[ 6294-52-6 ]
5,6-Dimethoxybenzo[d]thiazol-2-amine
Similarity: 0.95
[ 5464-79-9 ]
2-Amino-4-methoxybenzothiazole
Similarity: 0.83