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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 696-82-2
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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.
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'.
Search for reports by entering the product batch number.
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CAS No. : | 696-82-2 |
Formula : | C4HF3N2 |
M.W : | 134.06 |
SMILES Code : | FC1=CC(F)=NC(F)=N1 |
MDL No. : | MFCD00039705 |
InChI Key : | NTSYSQNAPGMSIH-UHFFFAOYSA-N |
Pubchem ID : | 69677 |
GHS Pictogram: |
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Signal Word: | Danger |
Hazard Statements: | H314-H335 |
Precautionary Statements: | P261-P280-P305+P351+P338-P310 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅱ |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 5.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 21.91 |
TPSA ? Topological Polar Surface Area: Calculated from |
25.78 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.42 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.5 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.15 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.89 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.33 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.66 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.11 |
Solubility | 1.04 mg/ml ; 0.00777 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.65 |
Solubility | 3.01 mg/ml ; 0.0224 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.46 |
Solubility | 0.468 mg/ml ; 0.00349 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) |
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) |
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 |
-6.05 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 |
2.0 |
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 |
0.0 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) |
1.95 |
* 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 |
---|---|---|
With ammonia; In water; | (a) 2-Amino-4,6-difluoropyrimidine 69.7 g (4.1 mol) of liquid ammonia were added at -30 to -20 C. to a stirred mixture of 250 g (1.865 mol) of 2,4,6-trifluoropyrimidine and 3.3 1 of diethyl ether within 1 hour. To work up, the reaction mixture was warmed to 25 C. and the precipitate was filtered off. Washing with ether, stirring in water, renewed filtration and drying resulted in 203 g (83% of theory) of the desired product (melting point 214-216 C.). It was possible by concentrating the ether filtrate to about 1/3 of its volume to isolate a further 20 g (8% of theory) of this compound, of melting point 193-196 C., from a 1:1 mixture with the isomeric 4-amino compound. Comparative experiment (according to SU-A 547,447--1975) Under the same reaction conditions as in (a), but with addition and reaction taking place at -10 C., 100 g (0.746 mol) of 2,4,6-trifluoropyrimidine and 29.1 g (1.71 mol) of ammonia yielded 76 g (78% of theory) of the title compound of melting point 212-213 C., and from the filtrate a further 19.5 g (20% of theory) of a mixture (40:60) of the desired compound and the isomeric 4-amino compound (melting point 195-196 C.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium hydroxide; In acetonitrile; at 0 - 40℃; | C. Preparation of a Compound of Formula (3) in which R4 is CI, R6 and R7 are H2> and X is F To 2A^trifluoiopyrimidine (10 g, 75 mmol) in acetonitrile (100 mL) cooled to 0C is added cone NH OH (50 mL) in three portions. Remove the cooling bath and allow to stir at room temperature for 6 h followed by heating at 40CC overnight. Remove the solvent in vacuo to give 2,4^iamino~6~fluoropyiisnidine. MeOH EtOH (250 mL, 1:1) is added to the 2,4~diannno-6~ uoiOpyrimidine and the mixture is cooled with an ice bath. NCS (13 g, 97 mmol) was added in portions. The ice bath was removed and the mixture stirred for 6 h, followed by heating to 50C overnight. Approximately 75 mL of the solvent is removed in vacuo and the reaction vessel is cooled to -10C. The solid is collected by filtration and added to water (100 mL) and stirred. The solid is collected by filtration and added to 0.1M NaOH (1 0 mL) and stirred. The solid is collected by filtration to give 2,4-diamino-5~chloro~ 6-flixoropyrimidine. |
A503565 [18260-64-5]
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