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CAS No. : | 273-05-2 | MDL No. : | MFCD02670924 |
Formula : | C5H4N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZSYMMINAALNVSH-UHFFFAOYSA-N |
M.W : | 120.11 | Pubchem ID : | 136084 |
Synonyms : |
|
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.68 |
TPSA : | 54.46 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) : | -7.01 cm/s |
Log Po/w (iLOGP) : | 0.42 |
Log Po/w (XLOGP3) : | 0.03 |
Log Po/w (WLOGP) : | 0.35 |
Log Po/w (MLOGP) : | -0.26 |
Log Po/w (SILICOS-IT) : | 1.23 |
Consensus Log Po/w : | 0.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.34 |
Solubility : | 5.44 mg/ml ; 0.0453 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.73 |
Solubility : | 22.6 mg/ml ; 0.188 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 0.917 mg/ml ; 0.00764 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.72 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | 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 |
---|---|---|
89% | With hydrogenchloride; sodium nitrite In water at 0℃; for 1 h; | 3,4-diaminopyridine (2.0 g, 0.048 mol) was dissolved in a 2N hydrogen chloride aqueous solution (25 mL), cooled to 0 ° C, Sodium nitrite (1.9 g, 0.027 mol) was dissolved in distilled water (3 mL) and added slowly, And stirred for 1 hour. The resulting solid was filtered and washed with distilled water to give the title compound im-7-a (1.96 g, 89percent) as a yellow solid. |
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