Structure of 4316-98-7
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
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 !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 5-7 days
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
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.
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'.
CAS No. : | 4316-98-7 |
Formula : | C4H5ClN4 |
M.W : | 144.56 |
SMILES Code : | C1=NC(=C(N)C(=N1)N)Cl |
MDL No. : | MFCD00023270 |
InChI Key : | VNSFICAUILKARD-UHFFFAOYSA-N |
Pubchem ID : | 78010 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 35.85 |
TPSA ? Topological Polar Surface Area: Calculated from |
77.82 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
0.96 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.14 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.31 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.63 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.28 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.21 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.32 |
Solubility | 6.95 mg/ml ; 0.0481 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.33 |
Solubility | 6.75 mg/ml ; 0.0467 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.53 |
Solubility | 4.3 mg/ml ; 0.0297 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 |
No |
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 |
-7.08 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) |
1.78 |
* 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 water; iron;hydrogenchloride; In ethanol; at 85℃;Industry scale; | 6-ChJoropyrimidine-4,5-diamine[00162] Iron dust (1000 g, 17.9 mol) was added to a solution of the crude 6-chloro-5- nitropyrimidin-4-amine (500 g, 2.87 mol) in ethanol (5000 mL) and water (1000 mL). A catalytic amount of concentrated hydrochloric acid (10 mL) was slowly added to the reaction mixture over a period of 20 minutes. During the course of the addition the reaction temperature was observed to increase to 85 C without external heating and the reaction mixture's color changed from yellow-brown to dark red. After the reaction mixture had cooled down to a temperature of 50 C, the slurry was filtered through a Celite pad, which was then washed with ethanol (3 x 250 mL). The resulting filtrate was concentrated under reduced pressure to give a yellow solid. This solid was then washed with hexane and dried under reduced pressure to give the title compound as a brown solid. (253 g, overall yield over two steps: 37.1% yield). NMR (400 MHz, DMSO-d6): 6 7.61 (s, 1H), 6.71 (broad s, 2H), 4.94 (broad s, 2H). MS (EI) for C4H5C1N4: 145 (MU+). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
52% | at 120.0℃; | Step 2: A solution of 6-chloropyrimidine-4,5 -diamine (432 mg, 3.0 mmol) in acetic anhydride (5 mL) was heated to 120 C for overnight. The reaction mixture was concentrated and water was added, and then extracted with EtOAc. The organic layer was separated and washed with water and brine, dried over Na2S04 and concentrated. The residue was suspended in POCI3 (10 mL) and heated to 120 C for overnight. The reaction was concentrated and diluted with EtOAc and sat. NaHC03 solution. The organic layer was separated and washed with water and brine, dried over Na2S04 and concentrated. Purified by a flash column chromatography (0-30% EtOAc in petroleum ether) to give the desired product 6-chloro-8-methyl-9H-purine (263 mg, 52% yield). LC-MS: m/z 169 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With trichlorophosphate; at 160℃; for 0.5h;Microwave irradiation; | 6-chloropyrimidine-4,5-diamine (200mgs, 1.3mmol) and <strong>[40004-69-1]2-methylthiazole-5-carboxylic acid</strong> (218 mgs, 1 .5 mmol) were dissolved in phosphoryl chloride (4 mL) in a 10 mL microwave vial. The reaction mixture was stirred at 160°C for 30 min in a microwave reactor. After cooling down to room temperature reaction mixture was diluted with diethyl-ether and solids filtered out. Solids were re-dissolved in dichloromethane and extracted with aqueous saturated solution of sodium bicarbonate. Organic layer was dried over Mg2SO4 and evaporated under reduced pressure. Solids were suspended in ACN and stirred over 1 hr. Solids were filtered out to yield 5-(6-chloro-9H-purin-8-yl)-2- methylthiazole. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine; In acetonitrile; at 120.0℃; | General procedure: 6-Chloro-4,5-diaminopyrimidine (5 g, 35 mmol), ethyl orthopropionate49 mL and triethylamine 48 mL were dissolved in50 mL acetonitrile and stirred at 120 C overnight. The mixturewas concentrated in vacuum to yield the crude product 61 (5 g). |
A119409 [933-80-2]
6-Chloro-2-methylpyrimidine-4,5-diamine
Similarity: 0.90
A419105 [1194-78-1]
6-Chloropyrimidine-2,4,5-triamine
Similarity: 0.89
A119409 [933-80-2]
6-Chloro-2-methylpyrimidine-4,5-diamine
Similarity: 0.90
A419105 [1194-78-1]
6-Chloropyrimidine-2,4,5-triamine
Similarity: 0.89
A159308 [14631-08-4]
2-Chloropyrimidine-4,5-diamine
Similarity: 0.74
A127168 [65766-32-7]
6-Chloro-N-methylpyrimidin-4-amine
Similarity: 0.72
A119409 [933-80-2]
6-Chloro-2-methylpyrimidine-4,5-diamine
Similarity: 0.90
A419105 [1194-78-1]
6-Chloropyrimidine-2,4,5-triamine
Similarity: 0.89
A159308 [14631-08-4]
2-Chloropyrimidine-4,5-diamine
Similarity: 0.74
A127168 [65766-32-7]
6-Chloro-N-methylpyrimidin-4-amine
Similarity: 0.72