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CAS No. : | 2863-98-1 | MDL No. : | MFCD00673994 |
Formula : | C7H8ClN3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UXDLLFIRCVPPQP-UHFFFAOYSA-N |
M.W : | 169.61 | Pubchem ID : | 16212962 |
Synonyms : |
4-Cyanophenylhydrazine hydrochloride
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 45.33 |
TPSA : | 61.84 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 : | Yes |
Log Kp (skin permeation) : | -6.47 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.22 |
Log Po/w (WLOGP) : | 1.46 |
Log Po/w (MLOGP) : | 1.05 |
Log Po/w (SILICOS-IT) : | 0.3 |
Consensus Log Po/w : | 0.81 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.0 |
Solubility : | 1.7 mg/ml ; 0.0101 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.12 |
Solubility : | 1.3 mg/ml ; 0.00766 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.14 |
Solubility : | 1.22 mg/ml ; 0.00721 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H312-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 |
---|---|---|
84% | With hydrogenchloride; tin(II) chloride dihdyrate; sodium nitrite In water at -5 - 0℃; for 0.25 h; | To a cooled (−5 to 0°C) stirred suspension of 4-aminobenzonitrile (50g, 423mmol) in concentrated hydrochloric acid (550mL) was added dropwise aqueous sodium nitrite solution (31.5g, 457mmol in 200mL water). To this diazotised solution cooled (0°C) solution of tin (II) chloride dihydrate (477g, 2.1mol) in concentrated hydrochloric acid (370mL) was added while stirring and maintaining the temperature below 0°C. The resulting solution was further stirred for 15min. White precipitates so formed were collected by filtration, washed with diethylether and crystallized from aqueous ethanol. Mp 234–236°C (Lit. mp 235–237°C), yield 60g (84percent). |
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