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CAS No. : | 103997-21-3 | MDL No. : | MFCD19687157 |
Formula : | C6H4ClNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GJCDETCQSYSYFT-UHFFFAOYSA-N |
M.W : | 173.55 | Pubchem ID : | 23318258 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 39.03 |
TPSA : | 70.16 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) : | -6.8 cm/s |
Log Po/w (iLOGP) : | 0.86 |
Log Po/w (XLOGP3) : | 0.78 |
Log Po/w (WLOGP) : | 0.73 |
Log Po/w (MLOGP) : | 0.47 |
Log Po/w (SILICOS-IT) : | 1.55 |
Consensus Log Po/w : | 0.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -1.75 |
Solubility : | 3.12 mg/ml ; 0.018 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.83 |
Solubility : | 2.54 mg/ml ; 0.0147 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.92 |
Solubility : | 2.1 mg/ml ; 0.0121 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.65 |
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 |
---|---|---|
With pyridine; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In chloroform at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | Stage #1: 5,6-dichloropyridine-2-carbonitrile With water; potassium hydroxide for 2h; Reflux; Stage #2: With hydrogenchloride; water at 0℃; |
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