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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 1530-32-1
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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
*For Research Use Only !
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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'.
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. : | 1530-32-1 |
Formula : | C20H20BrP |
M.W : | 371.25 |
SMILES Code : | CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-] |
MDL No. : | MFCD00011838 |
InChI Key : | JHYNXXDQQHTCHJ-UHFFFAOYSA-M |
Pubchem ID : | 73727 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H301-H312-H315-H319-H411 |
Precautionary Statements: | P501-P273-P270-P264-P280-P391-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P302+P352+P312-P405 |
Class: | 6.1 |
UN#: | 2811 |
Packing Group: | Ⅲ |
Num. heavy atoms | 22 |
Num. arom. heavy atoms | 18 |
Fraction Csp3 | 0.1 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 104.75 |
TPSA ? Topological Polar Surface Area: Calculated from |
13.59 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
-1.6 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
4.74 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.0 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
5.96 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
5.11 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
3.04 |
Log S (ESOL):? ESOL: Topological method implemented from |
-5.47 |
Solubility | 0.00126 mg/ml ; 0.00000339 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (Ali)? Ali: Topological method implemented from |
-4.76 |
Solubility | 0.00652 mg/ml ; 0.0000176 mol/l |
Class? Solubility class: Log S scale |
Moderately soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-8.33 |
Solubility | 0.00000174 mg/ml ; 0.0000000047 mol/l |
Class? Solubility class: Log S scale |
Poorly 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 |
No |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
Yes |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
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) |
Yes |
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 |
-5.2 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
1.0 |
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 |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<2.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
4.6 |
* 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 |
---|---|---|
1.81 g | Ethyl 21b (5.60g) of THF (25.2 ml) suspension, round the leucorrhea the, 2.69 Mn-butyl lithium-hexane solution (7.0 ml) adding an, 30 minutes in the round the leucorrhea stirring section. Reaction solution at a, process obtained in a 4 (S)-tert-butyl 2,2-dimethyl-4 - (2-oxo ethyl) oxazolidine-3-carboxylate (3.06g) THF (3.06 ml) of solution, are added to the round the leucorrhea, adaptation stirring time 14 at room temperature. Adding of cyclohexane to reaction solution at a, know one filtration insoluble, = 2/1-hexanediol THF a washing of section. Filtrate of decompressing concentrated within, obtained residue silica gel chromatography (developing solvent: hexane/acetic acid ethyl) for purifying the, title compound 1.81g is obtained. | |
1.81 g | A 2.69 M n-butyllithium-hexane solution (7.0 ml) was added to a suspension of ethyltriphenylphosphonium bromide (5.60 g) in THF (25.2 ml) under ice-cooling, and the mixture was stirred for 30 minutes under ice-cooling. A solution of the <strong>[147959-19-1](S)-tert-butyl 2,2-dimethyl-4-(2-oxoethyl)oxazolidine-3-carboxylate</strong> (3.06 g) obtained in Step 4 in THF (3.06 ml) was added to the reaction mixture under ice-cooling, and the mixture was stirred for 14 hours at room temperature. Hexane was added to the reaction mixture, and the insoluble matter was filtered off, followed by washing with THF-hexane=2/1. The filtrate was concentrated under reduced pressure. The resulting residue was purified by silica gel chromatography (developing solvent: hexane/ethyl acetate), thereby obtaining the title compound (1.81 g). |