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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+ |
Structure of 22948-02-3
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The BI-3802 was designed by Boehringer Ingelheim and could be obtained free of charge through the Boehringer Ingelheim open innovation portal opnMe.com, associated with its negative control.
4.5
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Search for reports by entering the product batch number.
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Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
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CAS No. : | 22948-02-3 |
Formula : | C6H7NS |
M.W : | 125.19 |
SMILES Code : | SC1=CC=CC(N)=C1 |
MDL No. : | MFCD00007791 |
InChI Key : | KFFUEVDMVNIOHA-UHFFFAOYSA-N |
Pubchem ID : | 31577 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H302-H314-H227 |
Precautionary Statements: | P501-P270-P210-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 |
Class: | 8 |
UN#: | 3267 |
Packing Group: | Ⅱ |
Num. heavy atoms | 8 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 38.1 |
TPSA ? Topological Polar Surface Area: Calculated from |
64.82 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.36 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.5 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.57 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.72 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.46 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.32 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.49 |
Solubility | 4.09 mg/ml ; 0.0326 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.43 |
Solubility | 4.64 mg/ml ; 0.037 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.11 |
Solubility | 0.981 mg/ml ; 0.00783 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
Yes |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-6.71 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.55 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
2.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
1.0 |
* 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 |
---|---|---|
1.57 g (56%) | With sodium carbonate; caesium carbonate; In hexane; ethyl acetate; acetone; | (b) A slurry of 3-mercaptoaniline (1.00 mL, 9.42 mmol), <strong>[67442-07-3]2-chloro-N-methoxy-N-methyl-acetamide</strong> and cesium carbonate (6.12g, 18.84 mmol) in 5 mL of acetone was stirred for 18h. The reaction mixture was partitioned between ethyl acetate (30 mL) and sat. sodium carbonate (2*50 mL) and the organic layer concentrated to dryness to give an amber oil. Purification by chromatography on silica gel using hexane/ethyl acetate (1: 1) afforded 1.57 g (56percent) of 2-(3-aminophenylsulfanyl)-N-methoxy-N-methyl-acetamide, W-1b, as a clear oil. HPLC Rt=5.85 min; 1H NMR (300 MHz, CDCl3) delta7.26 (s, 1H), 7.08 (t, 1H, J=8.1 Hz), 6.84-6.82 (m, 2H), 6.54 (d, 1H, J=8.7 Hz), 3.82 (s, 2H), 3.75 (s, 3H), 3.22 (s, 3H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | General procedure: A solution of 3-aminophenol (0.35 g, 3.2 mmol) in dry DMF (20 mL) was treated with potassiumtert-butoxide (0.44 g, 3.9 mmol), and the mixture was stirred at room temperature for 1 h undernitrogen atmosphere, then a solution of 6 (0.76 g, 3.4 mmol) in DMF (50 mL) and potassium carbonatewere added respectively. The mixture was heated to 80-85 C for 2 h. After the temperature wascooled to room temperature, the mixture was diluted with water (100 mL) and extracted with EtOAc(3 100 mL). The extract was washed with brine (2 100 mL), dried over anhydrous sodiumsulfate, and concentrated under reduced pressure to give light-brown solid 7a 0.74 g, yield: 77.9%,m.p. 183.5-185.0 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | In N,N-dimethyl-formamide; at 25℃; for 10h;Inert atmosphere; Schlenk technique; | A mixture of compounds <strong>[207399-07-3]IR-780</strong> (333.65mg, 0.5mmol) and 4-amino thiophenol (69mg, 0.55mmol) were stirred in DMF (5mL) for 10h under an argon atmosphere at 25C. After completion of present reaction, the solvent was removed under reduced pressure. The crude mixture was purified by flash chromatography on silica gel using dichloromethane/methanol (60: 1) to give 3 (223mg, 60%).1H NMR (400MHz, CDCl3): δ ppm=1.06 (t, J=16Hz, 6H, CH3), 1.52 (s, 12H, CH3), 1.91 (q, 4H, CH2), 2.04 (t, J=12Hz, 2H, CH2), 2.78 (t, J=12Hz, 4H, CH2), 4.09 (t, J=16Hz, 4H, CH2), 6.19 (d, J=16Hz, 2H, CH2=CH-H), 6.56 (s, 1H, Ar-H), 6.63 (d, J=12Hz, 2H, Ar-H), 6.99 (q, 1H, Ar-H), 7.10 (d, J=8Hz, 2H, Ar-H). 7.19 (t, J=16Hz, 3H, Ar-H). 7.32 (t, J=20Hz, 5H, Ar-H), 8.68 (d, J=12Hz, 2H, CH2=CH-H). |
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