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CAS No. : | 74733-26-9 | MDL No. : | MFCD16036862 |
Formula : | C9H7ClO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HTBWDEJOUJMERN-UHFFFAOYSA-N |
M.W : | 198.60 | Pubchem ID : | 20134199 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 48.12 |
TPSA : | 43.37 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) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 1.93 |
Log Po/w (XLOGP3) : | 1.86 |
Log Po/w (WLOGP) : | 1.94 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 2.51 |
Consensus Log Po/w : | 2.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.39 |
Solubility : | 0.815 mg/ml ; 0.00411 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.39 |
Solubility : | 0.805 mg/ml ; 0.00405 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.04 |
Solubility : | 0.18 mg/ml ; 0.000906 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
80% | at 60℃; | A 500-mL round-bottom flask was charged with 4-bromo-2-chlorobenzaldehyde (20.0g, 91.1 mmol, 1.00 equiv), methanol (300 mL), [1,1'-bis(diphenylphosphino)ferrocene] dichloropalladium (6.68 g, 9.13 mmol, 0.10 equiv), triethylamine (27.7 g, 274 mmol, 3.00 equiv). CO was introduced in. The resulting solution was stirred overnight at 60 °C and concentrated under reduced pressure. The residue was chromatographed on a silica gel column with ethyl acetate/petroleum ether (15/85) to provide 14.5 g (80percent yield) ofmethyl3-chloro-4-formylbenzoate as a white solid. |
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