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CAS No. : | 3537-09-5 | MDL No. : | MFCD11215559 |
Formula : | C6H4N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NYSTWXCATZYTAU-UHFFFAOYSA-N |
M.W : | 164.12 | Pubchem ID : | 21882703 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.71 |
TPSA : | 87.39 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.89 cm/s |
Log Po/w (iLOGP) : | 0.45 |
Log Po/w (XLOGP3) : | 0.58 |
Log Po/w (WLOGP) : | 0.87 |
Log Po/w (MLOGP) : | -0.46 |
Log Po/w (SILICOS-IT) : | -0.6 |
Consensus Log Po/w : | 0.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.71 |
Solubility : | 3.19 mg/ml ; 0.0194 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.99 |
Solubility : | 1.69 mg/ml ; 0.0103 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.91 |
Solubility : | 2.01 mg/ml ; 0.0123 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.99 |
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 |
---|---|---|
98% | Stage #1: at 100℃; for 6 h; Stage #2: With sodium hydroxide In water |
5-Nitropyridine-2,3-diamine (0.050 g, 0.32 mmol) was dissolved in formic acid (10 mL) and heated to 100°C for 6 hours. The reaction was diluted with water (10 mL) and brought to a pH of 7 with 3N NaOH. The aqueous portion was extracted with 25percent isopropyl alcohol ("IPA")/DCM (6 X), dried over Na2SO4 and concentrated to give 6- nitro-3H-imidazo[4,5-b]pyridine (52 mg, 98percent) as a solid. |
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