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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. : | 145733-36-4 | MDL No. : | MFCD00865905 |
Formula : | C23H21N7O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ADXGNEYLLLSOAR-UHFFFAOYSA-N |
M.W : | 411.46 | Pubchem ID : | 60919 |
Synonyms : |
WAY-ANA 756
|
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 23 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 120.06 |
TPSA : | 100.55 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.63 cm/s |
Log Po/w (iLOGP) : | 2.57 |
Log Po/w (XLOGP3) : | 3.07 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 3.27 |
Log Po/w (SILICOS-IT) : | 4.22 |
Consensus Log Po/w : | 3.2 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.61 |
Solubility : | 0.0101 mg/ml ; 0.0000245 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.85 |
Solubility : | 0.00583 mg/ml ; 0.0000142 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.44 |
Solubility : | 0.00000148 mg/ml ; 0.0000000036 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.19 |
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: | H228-H315-H319 | 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 |
---|---|---|
40% | With potassium hydroxide; methanesulfonic acid In water; toluene | Step 6) 2,4-Dimethyl-5,6,8-trihydro-8-[[2'-(1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one A mixture of 2,4-dimethyl-5,6,8-trihydro-8-[[2'-(1-tert-butyl-1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one (200 mg, 0.428 mmol), methanesulfonic acid (280 mL, 4.28 mmol), and toluene (4 mL) was heated under reflux for 18 h. The mixture was concentrated, and water (2 mL) and 1N KOH (4.5 mL) were added to give a solution of pH 8. The mixture was extracted with EtOAc to remove unreacted starting material, and the aqueous phase was acidified to pH 5 with 1N HCl to give a gummy precipitate. The precipitate was extracted into EtOAc, and the solution was dried (MgSO4) and concentrated to give a colorless oil. Trituration with acetone/ether gave 70 mg (40percent) of product as a white solid, mp 197°-198° C. 1 H NMR (DMSO-d6): d 2.35 (s, 3H), 2.42 (s, 3H), 2.72 (t, J=7.2 Hz, 2H), 2.87 (t, J=7.2 Hz, 2H), 5.17 (s, 2H), 6.99 (d, J=8.2 Hz, 2H), 7.18 (d, J=8.2 Hz, 2H), 7.54 (m, 2H), 7.65 (m, 2H). IR (KBr, cm-1): 1710 (C=O). |
40% | With potassium hydroxide; methanesulfonic acid In water; toluene | Step 6 2,4-Dimethyl-5,6,8-trihydro-8-[[2'-(1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one A mixture of 2,4-dimethyl-5,6,8-trihydro-8-[[2'-(1-tert-butyl-1H-tetrazol-5-yl)[1,1-biphenyl]-4-yl]methyl]-7H-pyrido[2,3-d]pyrimidin-7-one (200 mg, 0.428 mmol), methanesulfonic acid (280 μL, 4.28 mmol), and toluene (4 mL) was heated under reflux for 18 h. The mixture was concentrated, and water (2 mL) and 1N KOH (4.5 mL) were added to give a solution of pH 8. The mixture was extracted with EtOAc to remove unreacted starting material, and the aqueous phase was acidified to pH 5 with 1N HCl to give a gummy precipitate. The precipitate was extracted into EtOAc, and the solution was dried (MgSO4) and concentrated to give a colorless oil. Trituration with acetone/ether gave 70 mg (40percent) of product as a white solid, mp 197°-198° C. 1 H NMR (DMSO-d6): δ 2.35 (s, 3H), 2.42 (s, 3H), 2.72 (t, J=7.2 Hz, 2H), 2.87 (t, J=7.2 Hz, 2H), 5.17 (s, 2H), 6.99 (d, J=8.2 Hz, 2H), 7.18 (d, J=8.2 Hz, 2H), 7.54 (m, 2H), 7.65 (m, 2H). IR (KBr, cm-1): 1710 (C=O). |