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. : | 313223-82-4 | MDL No. : | MFCD00560023 |
Formula : | C9H8N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IURPFIBKOPUBIT-UHFFFAOYSA-N |
M.W : | 208.24 | Pubchem ID : | 771615 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 54.89 |
TPSA : | 85.61 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.33 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 1.75 |
Log Po/w (WLOGP) : | 1.66 |
Log Po/w (MLOGP) : | 0.71 |
Log Po/w (SILICOS-IT) : | 2.59 |
Consensus Log Po/w : | 1.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.71 |
Solubility : | 0.407 mg/ml ; 0.00195 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.16 |
Solubility : | 0.142 mg/ml ; 0.000684 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.467 mg/ml ; 0.00224 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.53 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H312-H315-H319-H332-H335 | Packing Group: | |
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: (S)-(-)-1-(tert-butoxycarbonyl)-2-piperidinecarboxylic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 0.333333h; Stage #2: SKA-30 In N,N-dimethyl-formamide for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Stage #1: N-BOC-D-pipecolic acid With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl-formamide for 0.333333h; Stage #2: SKA-30 In N,N-dimethyl-formamide for 12h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.33 h 1.2: 12 h 2.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 2 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 3 steps 1.1: N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate / N,N-dimethyl-formamide / 0.33 h 1.2: 12 h 2.1: hydrogenchloride / dichloromethane; 1,4-dioxane / 2 h / 0 - 20 °C 3.1: triethylamine / dichloromethane / 1.08 h / 0 - 20 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
44% | Stage #1: ammonium thiocyanate With N-Bromosuccinimide In acetic acid at 10℃; for 0.5h; Stage #2: 6-amino-3,4-benzodioxane In acetic acid at 20℃; for 20h; |
[ 50850-95-8 ]
5,6-Diethoxybenzo[d]thiazol-2-amine
Similarity: 0.97
[ 6294-52-6 ]
5,6-Dimethoxybenzo[d]thiazol-2-amine
Similarity: 0.91
[ 70066-70-5 ]
5-Ethoxybenzo[d]thiazol-2-amine
Similarity: 0.91
[ 14372-64-6 ]
6-Propoxybenzo[d]thiazol-2-amine
Similarity: 0.89
[ 15850-81-4 ]
6-Isopropoxybenzo[d]thiazol-2-amine
Similarity: 0.89
[ 50850-94-7 ]
[1,3]Dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-amine
Similarity: 0.85