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CAS No. : | 6575-11-7 | MDL No. : | MFCD00015546 |
Formula : | C7H5ClN2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MEJVTQKBWPYBFG-UHFFFAOYSA-N |
M.W : | 152.58 | Pubchem ID : | 81056 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 40.57 |
TPSA : | 49.81 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) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 1.41 |
Log Po/w (XLOGP3) : | 1.98 |
Log Po/w (WLOGP) : | 1.8 |
Log Po/w (MLOGP) : | 1.39 |
Log Po/w (SILICOS-IT) : | 1.72 |
Consensus Log Po/w : | 1.66 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.48 |
Solubility : | 0.508 mg/ml ; 0.00333 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.65 |
Solubility : | 0.34 mg/ml ; 0.00223 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.72 |
Solubility : | 0.289 mg/ml ; 0.00189 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280 | UN#: | N/A |
Hazard Statements: | H317 | 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 |
---|---|---|
94% | Reflux | In a 250 mL round bottom flask 5 g (32.77 mmol, 1.0 eq) of 2-amino-6-chlorobenzonitrile Was dissolved in 50 mL of 30percent potassium hydroxide (KOH) 3 mL of hydrogen peroxide (H 2 O 2) was added and refluxed overnight. After completion of the reaction, the reaction mixture was washed once with ether and dichloromethane, and acidified. After extraction with dichloromethane and ethyl acetate, the organic layer was separated and extracted with brine, and then the organic layer was dried (sodium sulfate) Filtered, and concentrated to give 2-amino-6-chlorobenzoic acid 5.31 g (30.95 mmol, 94percent yield) was obtained as an orange solid |
94% | With dihydrogen peroxide; potassium hydroxide In water for 12 h; Reflux | The reaction mixture composed of 5 g of 2-amino-6-chlorobenzonitrile (32.77 mmol), 30percent potassium hydroxide (50 mL), and 30percent hydrogen peroxide aqueous solution (3 mL) was heat-refluxed for 12 hours, which was then cooled down at room temperature. The aqueous layer was separated by using diethyl ether and then acidized with 12 N HCl (pH: 3-4) to separate an organic layer. The organic layer was washed with saturated brine and then separated, dried (Na2SO4), filtered, and concentrated under reduced pressure. As a result, 5.31 g of the target compound 2-amino-6-chlorobenzoic acid was obtained as a yellow solid (30.95 mmol, yield: 94percent). 1H NMR(300 MHz, DMSO-d6) δ 8.24 (s, 2H), 7.00-7.06 (t, J=7.5 Hz, 1H), 6.64 (d, J=8.4 Hz, 1H), 6.56 (d, J=7.8 Hz, 1H). |
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