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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 20246-81-5 | MDL No. : | MFCD21337356 |
Formula : | C14H8N2O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CDYUHLLQUAYYHD-UHFFFAOYSA-N |
M.W : | 332.22 | Pubchem ID : | 97509 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 83.44 |
TPSA : | 166.24 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.72 cm/s |
Log Po/w (iLOGP) : | 0.45 |
Log Po/w (XLOGP3) : | 2.26 |
Log Po/w (WLOGP) : | 2.57 |
Log Po/w (MLOGP) : | 0.87 |
Log Po/w (SILICOS-IT) : | -1.97 |
Consensus Log Po/w : | 0.83 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -3.36 |
Solubility : | 0.144 mg/ml ; 0.000433 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.39 |
Solubility : | 0.00136 mg/ml ; 0.0000041 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.39 |
Solubility : | 1.34 mg/ml ; 0.00404 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.36 |
Signal Word: | Danger | Class: | 4.1 |
Precautionary Statements: | P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | 1325 |
Hazard Statements: | H315-H319-H228 | Packing Group: | Ⅱ |
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 |
---|---|---|
14.2 g | at 50 - 60℃; for 2 h; | An amount of 12.1 g of DPA was dissolved in 75 mL of concentrated sulfuric acid and25 mL fuming nitric acid was added into the solution keeping the temperature below 50C.After addition, the solution was stirred continuously for 10 min, quickly heated to 60C andthen kept at this temperature for 2 hr. Consequently, the reaction mixture was poured intoa little crushed ice. After several hours, the slightly yellow solid was collected on a filter,washed and dried at 60C and 14.2 g of DNBPDC was obtained. mp: 236C (decomposed).The product is insoluble in ether, chloroform, and cold water, but soluble in alcohol andDMF. When the material was recrystallized from DMF at high temperature, very fineneedles were obtained. Anal. Calcd. (percent) for C16H15N3O8: C, 50.93; H, 4.01; N, 11.14.Found (percent): C, 50.90; H, 3.99 N, 11.05. IR: νas (CO2–) 1709(s) cm−1, νs (NO2)1344 (s)cm−1, and νas (NO2) 1533(m) cm−1. |
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