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. : | 3880-99-7 | MDL No. : | MFCD00002399 |
Formula : | C6(13C)H6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WPYMKLBDIGXBTP-CDYZYAPPSA-N |
M.W : | 123.11 | Pubchem ID : | 19759 |
Synonyms : |
|
Chemical Name : | Benzoicacid-alpha-13c |
Num. heavy atoms : | 9 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 33.4 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 1.11 |
Log Po/w (XLOGP3) : | 1.87 |
Log Po/w (WLOGP) : | 1.38 |
Log Po/w (MLOGP) : | 1.6 |
Log Po/w (SILICOS-IT) : | 1.24 |
Consensus Log Po/w : | 1.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -2.21 |
Solubility : | 0.761 mg/ml ; 0.00618 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.27 |
Solubility : | 0.654 mg/ml ; 0.00531 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.72 |
Solubility : | 2.32 mg/ml ; 0.0189 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P261-P280-P305+P351+P338-P342+P311 | UN#: | 1759 |
Hazard Statements: | H302-H315-H317-H318-H334-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 |
---|---|---|
56% | With triphenylphosphine In tetrahydrofuran at 20℃; for 48h; | |
56% | With triphenylphosphine In tetrahydrofuran at 20℃; for 48h; | 13C-S-2-Pyridyl benzothioate (6f). Following a standard procedure,18, 19 a solution of benzoic acid (carboxyl-13C) (1.0 g, 8.0 mmol) in THF (40 ml) under argon was treated with 2,2'-dipyridyl disulfide (2.6 g, 12 mmol) and triphenylphosphine (3.2 g, 12 mmol) at room temperature. The starting material was still present after 24 h, 36 h and 48 h. After 48 h, the reaction was stopped and worked up to give a yellow solid (0.99 g, 56%): mp 47-49° C.; 1H NMR δ7.32-7.38 (m, 1H), 7.46-7.54 (m, 2H), 7.60-7.68 (m, 1H), 7.72-7.76 (m, 1H), 7.78-7.83 (m, 1H), 8.00-8.06 (m, 2H), 8.67-8.71 (m, 1H); 13C NMR δ123.8, 127.7, 127.8, 129.02, 129.06, 131.1, 134.1, 137.4, 150.7, 189.6; FABMS obsd 217.0503, calcd 217.0517 (C1113C1H9NOS). |