There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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. : | 23146-22-7 | MDL No. : | MFCD00612483 |
Formula : | C15H9N3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YSYIWCNPSZNNKW-UHFFFAOYSA-N |
M.W : | 247.25 | Pubchem ID : | 619002 |
Synonyms : |
IQ-1S (free acid);IQ-1S;IQ-1
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 72.4 |
TPSA : | 58.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.7 cm/s |
Log Po/w (iLOGP) : | 2.14 |
Log Po/w (XLOGP3) : | 2.97 |
Log Po/w (WLOGP) : | 2.84 |
Log Po/w (MLOGP) : | 1.62 |
Log Po/w (SILICOS-IT) : | 3.23 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.87 |
Solubility : | 0.0336 mg/ml ; 0.000136 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.86 |
Solubility : | 0.0342 mg/ml ; 0.000138 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.58 |
Solubility : | 0.000649 mg/ml ; 0.00000262 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.75 |
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 |
---|---|---|
94% | With hydroxylamine hydrochloride In ethanol for 6 h; Reflux | A mixture of 4a (0.23 g, 1.0 mmol) and hydroxylamine hydrochloride (0.35 g, 5.0 mmol) in EtOH (5.0 mL) was refluxed for 6 h(TLC monitoring). The mixture was cooled and poured into water.The resulting precipitate was filtered and crystallized from EtOH togive 5a (0.23 g, 94percent yield) as a white solid. Mp: 274e276 C (fromEtOH, decomp.). 1H NMR (400 MHz, DMSO-d6): d 7.67e7.72 (m, 2H,ArH), 7.78e7.85 (m, 2H, ArH), 8.10e8.13 (m, 2H, ArH), 8.14e8.17 (m,1H, ArH), 8.50e8.53 (m, 1H, ArH), 13.48 (s, 1H, NOH). 13C NMR(100 MHz, DMSO-d6): d 122.26, 128.76, 129.30, 129.87, 129.99,130.58, 132.09, 132.56, 133.07, 135.99, 141.56, 141.85, 147.18, 150.81,152.89. ESIMS [M H]:248.01. Anal. calc. for C15H9N3O0.2H2O: C71.81, H 3.78, N 16.75; found: C 71.47, H 3.65, N 16.80. |