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CAS No. : | 204378-37-0 | MDL No. : | MFCD18257705 |
Formula : | C8H8ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CNYVZFKMCNDPOD-UHFFFAOYSA-N |
M.W : | 201.61 | Pubchem ID : | 70029245 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.02 |
TPSA : | 48.42 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) : | -6.13 cm/s |
Log Po/w (iLOGP) : | 1.96 |
Log Po/w (XLOGP3) : | 1.97 |
Log Po/w (WLOGP) : | 1.53 |
Log Po/w (MLOGP) : | 1.07 |
Log Po/w (SILICOS-IT) : | 1.85 |
Consensus Log Po/w : | 1.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.47 |
Solubility : | 0.676 mg/ml ; 0.00335 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.61 |
Solubility : | 0.492 mg/ml ; 0.00244 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.85 |
Solubility : | 0.285 mg/ml ; 0.00141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.06 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | 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 |
---|---|---|
49% | With tert.-butylnitrite; copper dichloride In acetonitrile at 40 - 80℃; | 35.3 : 4-Chloro-6-methoxy-pyridine-2-carboxylic acid methyl ester To a mixture of 1.25 mL (10.5 mmol) tert-butyl nitrite and 1.42 g (10.5 mmol) copper(II)chloride in 40 mL acetonitrile was added a solution of 1.20 g (6.59 mmol) 4-amino-6- methoxy-pyridine-2-carboxylic acid methyl ester in 10 mL acetonitrile dropwise at 40 °C. This mixture was stirred at 80 °C for 1 h, then poured into ice water, acidified with 4 M aqueous HCl and extracted with EtOAc. The combined organic phases were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was purified by flash chromatography (PE/EtOAc 3/1 -> 2/1) yield: 650 mg (49 percent) ESI-MS: m/z = 202 (M+H)+ Rt(HPLC): 1.12 min (method 5) |
49% | With tert.-butylnitrite; copper dichloride In acetonitrile at 40 - 80℃; for 1 h; | 35.3: 4-Chloro-6-methoxy-pyridine-2-carboxylic acid methyl ester To a mixture of 1.25 mL (10.5 mmol) tert-butyl nitrite and 1.42 g (10.5 mmol) copper(II)chloride in 40 mL acetonitrile was added a solution of 1.20 g (6.59 mmol) 4-amino-6-methoxy-pyridine-2-carboxylic acid methyl ester in 10 mL acetonitrile dropwise at 40° C. This mixture was stirred at 80° C. for 1 h, then poured into ice water, acidified with 4 M aqueous HCl and extracted with EtOAc. The combined organic phases were dried over sodium sulfate, filtered and concentrated in vacuo. The crude material was purified by flash chromatography (PE/EtOAc=3/1→2/1). yield: 650 mg (49percent) ESI-MS: m/z=202 (M+H)+ Rt(HPLC): 1.12 min (method 5) |
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