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CAS No. : | 41727-48-4 | MDL No. : | MFCD08436086 |
Formula : | C8H7Cl2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LBEKFAUAYVGHFP-UHFFFAOYSA-N |
M.W : | 220.05 | Pubchem ID : | 604808 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.15 |
TPSA : | 52.32 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.57 cm/s |
Log Po/w (iLOGP) : | 2.12 |
Log Po/w (XLOGP3) : | 2.92 |
Log Po/w (WLOGP) : | 2.37 |
Log Po/w (MLOGP) : | 2.48 |
Log Po/w (SILICOS-IT) : | 2.27 |
Consensus Log Po/w : | 2.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.25 |
Solubility : | 0.123 mg/ml ; 0.000558 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.68 |
Solubility : | 0.046 mg/ml ; 0.000209 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.35 |
Solubility : | 0.0974 mg/ml ; 0.000443 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.54 |
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 |
---|---|---|
100% | Stage #1: at -4 - 0℃; for 1.58333 h; Stage #2: at 15 - 30℃; for 72 h; |
Thionyl chloride (2.14g, 0.018 mol) was added dropwise to methanol (10 mL) at -3-4° C via a syringe keeping the temperature at or below -1.1° C over a 35 min. period. The resulting mixture was stirred at or below 0° C for 1 hr., then 4-amino-3,5-dichloro benzoic acid (0.75g, 3.6 mmol) [ACROS Orgaincs] was added in one portion. The reaction mixture was stirred at ambient temperature for ~3 days after which the homogeneous mixture was concentrated in vacuo. Water (6 mL) was added to the residue and sodium bicarbonate (0.36g, 4.3 mmol) was added in one portion and the mixture was stirred at ambient temperature for 30 min. The mixture was extracted several times with ethyl acetate. The combined organic phase was dried over sodium sulfate, filtered and concentrated in vacuo to give 0.79g (quantitative yield) of methyl 4-amino-3s5-dichlorobenzoate as a tan solid. MS: m/z 220 (MH+). NMR (500 MHz, DMSO-d6): δ 3.780 (s, 3H), 6.407 (br s, 2H), 7.731 (s, 2H). |
9.4 g | at 0 - 20℃; for 16 h; | Step A: Preparation of 4-amino-3,5-dichlorobenzoic acid methyl esterA solution of 4-amino-3,5-dichlorobenzoic acid (8.6 g, 42 mmol) in methanol (140 mL) was cooled to 0 °C. While maintaining the temperature at 0 °C, thionyl chloride (6.4 mL, 88 mmol) was added dropwise to the reaction. The reaction was allowed to slowly warm to ambient temperature over 16 h. The reaction mixture was concentrated. Water was added, and the mixture was extracted with ethyl acetate. The organic extract was washedsequentially with aqueous saturated NaHCO3, water, then saturated NaC1 solution. Theextract was dried over MgSO4, filtered and the filtrate concentrated to give a brown solid(9.4g).1H NMR ö ppm 7.88 (s, 2H), 4.90 (br s, 2H), 3.87 (s, 3H). |
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