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. : | 129365-93-1 | MDL No. : | MFCD02376082 |
Formula : | C8H6N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PCKAZQYWUDIFQM-UHFFFAOYSA-N |
M.W : | 158.16 | Pubchem ID : | 676368 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 44.68 |
TPSA : | 99.62 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 : | Yes |
Log Kp (skin permeation) : | -7.26 cm/s |
Log Po/w (iLOGP) : | 0.68 |
Log Po/w (XLOGP3) : | 0.0 |
Log Po/w (WLOGP) : | 0.61 |
Log Po/w (MLOGP) : | -0.43 |
Log Po/w (SILICOS-IT) : | 0.34 |
Consensus Log Po/w : | 0.24 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.19 |
Solubility : | 10.2 mg/ml ; 0.0645 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.64 |
Solubility : | 3.6 mg/ml ; 0.0227 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.84 |
Solubility : | 2.29 mg/ml ; 0.0145 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.41 |
Signal Word: | Danger | Class: | 6.1 |
Precautionary Statements: | P261-P280-P301+P310-P305+P351+P338 | UN#: | 3439 |
Hazard Statements: | H301-H312+H332-H315-H319-H335 | Packing Group: | Ⅲ |
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 |
---|---|---|
55% | Stage #1: at 120℃; for 3 h; Inert atmosphere Stage #2: With ethylenediaminetetraacetic acid; oxygen In 1-methyl-pyrrolidin-2-one; water; N,N-dimethyl-formamide at 120℃; for 2 h; |
Example 41,2-Diamino-4,5-dicyanobenzene (3). A 50 mL round-bottom flask was charged with 2 (6.94 g, 19.3 mmol), and CuCN (6.91 g, 77.2 mmol, 4 eq), and a magnetic stirring bar. The vessel was capped with a septum and flushed with Ar for 10 min, and NMP (20 mL) was added. The vessel was heated to 120° C. for 3 h, then diluted with DMF (20 mL) and added to a hot aqueous solution of EDTA (88 g, 232 mmol, in 500 mL H2O) in a 1 L conical flask. Oxygen was bubbled through the mixture as it was stirred and heated for 2 h. After 2 h of this treatment, the dark heterogeneous mixture turned to a homogeneous green solution. The hot green solution was extracted twice with ethyl acetate, and the extracts were washed with water, followed by brine, dried over Na2SO4, filtered, and concentrated to dryness. The residue was recrystallized (EtOH/water), giving tiny tan needles (1.66 g, 55percent): mp 262-264° C.; NMR (d6-acetone) δ 5.40 (br s, 4H), 7.04 (s, 2H); 13C NMR (d6-acetone) δ 103.8, 117.1, 117.4, 139.4; FAB-MS obsd 158.0591, calcd 158.0592 (C6H6N4). |
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