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CAS No. : | 1000339-51-4 | MDL No. : | MFCD07368342 |
Formula : | C7H4FNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DTGONJAUUOWYGB-UHFFFAOYSA-N |
M.W : | 185.11 | Pubchem ID : | 18915920 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.18 |
TPSA : | 83.12 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.45 cm/s |
Log Po/w (iLOGP) : | 0.82 |
Log Po/w (XLOGP3) : | 1.38 |
Log Po/w (WLOGP) : | 1.85 |
Log Po/w (MLOGP) : | 0.94 |
Log Po/w (SILICOS-IT) : | -0.48 |
Consensus Log Po/w : | 0.9 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.07 |
Solubility : | 1.59 mg/ml ; 0.00858 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.73 |
Solubility : | 0.346 mg/ml ; 0.00187 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.43 |
Solubility : | 6.85 mg/ml ; 0.037 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
90% | With sulfuric acid Reflux; | 57.1 (03321 A solution of 3-fluoro-2-nitro-benzoic acid (370 mg, 2.0 mrnol) in MeOH (10 mL) and c.H2S04 (16 mL) was heated at reflux and stirred for overnight. TLC showed the reaction was completed. The mixture was cooled and evaporated in vacuum to give 3-fluoro-2-nitro- benzoic acid methyl ester (360 rng, yield: 90%) as a yellow oil, which was used for next step without further purificaiton. |
With thionyl chloride for 5h; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 2 h / 20 °C 2: dichloromethane / 1 h |
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