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. : | 1908-01-6 | MDL No. : | MFCD06659781 |
Formula : | C11H12N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ANFMPWOIOOOXBW-UHFFFAOYSA-N |
M.W : | 204.23 | Pubchem ID : | 12689366 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.15 |
TPSA : | 54.98 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.79 cm/s |
Log Po/w (iLOGP) : | 1.88 |
Log Po/w (XLOGP3) : | 2.47 |
Log Po/w (WLOGP) : | 2.05 |
Log Po/w (MLOGP) : | 1.63 |
Log Po/w (SILICOS-IT) : | 2.65 |
Consensus Log Po/w : | 2.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.91 |
Solubility : | 0.252 mg/ml ; 0.00124 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.27 |
Solubility : | 0.11 mg/ml ; 0.000538 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.79 |
Solubility : | 0.0335 mg/ml ; 0.000164 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.01 |
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 |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With pyridine Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5-Methyl-4.5.6.7-tetrahydro-indazol-carbonsaeure-(3)-ethylester, Pd/Kohle in Decalin (48h, Sdt.); | ||
3-Carboxy-5-methyl-indazol, konz. H2SO4 in sd. EtOH (3h); | ||
d. Carbonsaeure, EtOH; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sulfuric acid at 100℃; for 5h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: sodium hydroxide / water / 0.5 h / 50 °C 1.2: 1 h / 0 °C 1.3: 18 h / 0 - 20 °C 2.1: sulfuric acid / 5 h / 100 °C |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
13% | With triethylamine In dichloromethane at 0 - 20℃; for 4h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | With tert.-butylnitrite; acetic acid In acetonitrile at 20 - 25℃; for 1h; Flow reactor; | 8 General procedure: Weigh 34.8mg (0.2mmol) of N-n-butyl-2-aminobenzeneacetamide (1a), dissolve it in 2mL of acetonitrile (analytical grade), and place it in a 10mL reactor at room temperature 20-25 Stir, then add 23uL (0.4mmol, 2.0equiv) glacial acetic acid, and after two minutes add 36uL (0.3mmol, 1.5equiv) tert-butyl nitrite.During the reaction, the solution first became light yellow, and then an orange solid precipitated out. When the orange solid disappeared and the solution became an orange clear solution, the reaction was completed and the reaction time was 1 hour.After the reaction, 10.0 mL of water and 10.0 mL of ethyl acetate were added for extraction. The organic phase was washed with saturated sodium carbonate solution and saturated brine, dried over anhydrous sodium sulfate, filtered, and the filtrate was concentrated under reduced pressure to obtain the crude product 2a. Purification by column chromatography with a washing solution with a volume ratio of ethyl acetate: petroleum ether = 1:2 can obtain a pure product with a yield of 79%. |
[ 4498-69-5 ]
Ethyl 6-methyl-1H-indazole-3-carboxylate
Similarity: 1.00
[ 891782-58-4 ]
Diethyl 1H-indazole-3,6-dicarboxylate
Similarity: 0.97
[ 51941-85-6 ]
Methyl 5-methyl-1H-indazole-3-carboxylate
Similarity: 0.97
[ 858227-11-9 ]
Methyl 6-methyl-1H-indazole-3-carboxylate
Similarity: 0.97
[ 4498-68-4 ]
Ethyl 1H-indazole-3-carboxylate
Similarity: 0.97
[ 4498-69-5 ]
Ethyl 6-methyl-1H-indazole-3-carboxylate
Similarity: 1.00
[ 891782-58-4 ]
Diethyl 1H-indazole-3,6-dicarboxylate
Similarity: 0.97
[ 51941-85-6 ]
Methyl 5-methyl-1H-indazole-3-carboxylate
Similarity: 0.97
[ 858227-11-9 ]
Methyl 6-methyl-1H-indazole-3-carboxylate
Similarity: 0.97
[ 4498-68-4 ]
Ethyl 1H-indazole-3-carboxylate
Similarity: 0.97