There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
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 1072-63-5
*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. : | 1072-63-5 |
Formula : | C5H6N2 |
M.W : | 94.11 |
SMILES Code : | C=CN1C=CN=C1 |
MDL No. : | MFCD00005297 |
InChI Key : | OSSNTDFYBPYIEC-UHFFFAOYSA-N |
Pubchem ID : | 66171 |
GHS Pictogram: |
![]() ![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H302-H318-H360 |
Precautionary Statements: | P201-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313 |
Class: | 8 |
UN#: | 3267 |
Packing Group: | Ⅱ |
Num. heavy atoms | 7 |
Num. arom. heavy atoms | 5 |
Fraction Csp3 | 0.0 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 28.61 |
TPSA ? Topological Polar Surface Area: Calculated from |
17.82 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.44 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.53 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.87 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.15 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.69 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.68 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.22 |
Solubility | 5.67 mg/ml ; 0.0603 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.48 |
Solubility | 31.5 mg/ml ; 0.335 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.77 |
Solubility | 16.1 mg/ml ; 0.171 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 |
-6.5 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 |
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) |
1.72 |
* 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 |
---|---|---|
56% | [0229] 3- (1H-Pyrazol-3-yl) pyridine (27). (See Figure 10. ) To a solution of nicotinaldehyde (2. 0 mL, 21.2 mmol) in 95% EtOH (20 mL) was added 2-tosylhydrazine (3.95 g, 21.2 mmol) and the resultant solution was stirred at room temperature for 2 h. To the solution was added aqueous sodium hydroxide (5 N, 4.2 mL, 21.2 mmol) and the solution was stirred for twenty minutes. To the solution was added 1-vinylimidazole (9.6 mL, 106 mmol) and the resultant solution was warmed to 50 C and stirred under an argon atmosphere for 96 h. The solution was poured into a water/EtOAc mixture (1: 1,100 mL), the organic fraction was collected and the aqueous fraction was extracted with EtOAc (2 x 50 mL). The combined organic fractions were dried (Na2S04), filtered and the solvent was removed in vacuo. The crude material was chromatographed on silica gel (EtOAc/Hex, 50/50, Rf= 0.08) to afford the title compound 27 (1.73 g, 56% yield) as a pale white oil : 1H NMR (CDC13) 8 9.03 (m, 1H), 8.52 (m, 1H), 8.06 (m, 1H), 7.59 (d, J= 2.2 Hz, 1H), 7.29 (m, 1H); 6.61 (d, J= 2.5 Hz, 1H) ; LRMS (ESI) m/z calcd for C8H8N3 [M + H] + 146, found 146. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
40% | The aldehyde 1 (1.5 mmol) was added to a solution of p-Toluenesulfonyl hydrazide (1.5 mmol) in acetonitrile (250 mL). After the mixture was stirred for 3 h at room temperature, a solution of 5 N NaOH (1.5 mmol) was added and the mixture was stirred for a further 20 min. The N-vinylimidazole (7.5 mmol) was added, and the mixture was stirred at 50 C. for 2 days. The volatiles were evaporated under reduced pressure, and the residue was dissolved in a 1:1 mixture of H2O-EtOAc (70 mL). The organic layer was separated and dried over Na2SO4. After filtration and removal of the solvent under reduced pressure, the crude material was purified by flash chromatography on silica gel to give pure product 2 in 40% yield. 1H NMR: δ 7.71 (d, J=8 Hz, 1H), 7.69 (d, J=8 Hz, 1H), 7.59 (d, J=2.5 Hz, 1H), 7.58 (t, J=7.5 Hz, 1H), 7.47 (t, J=7.5 Hz, 1H), 6.47 (d, J=2.5 Hz, 1H). LC-MS: (4.01 min, m/z, ES+): calcd: 189.05; Found: 190.08. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
92% | In 1,4-dioxane; at 60℃; for 24h;Inert atmosphere; Schlenk technique; Glovebox; | To a solution of <strong>[4761-00-6]2-(bromomethyl)-1,3,5-trimethylbenzene</strong> (1.0 g, 4.69 mmol ) in 1,4-dioxane (10 mL), was slowly added vinylimidazole (0.463 g, 4.92 mmol) and the reaction mixture was stirred at 60 C for one day. The white compound was collected by cannula filtration, washed with acetone, diethyl ether, and dried in vacuo. Yield: 1.33 g (92% based on <strong>[4761-00-6]2-(bromomethyl)-1,3,5-trimethylbenzene</strong>). M.pt.:181-183 C. Anal. (%):Calcd. : for C15H19N2Br (306.07): C, 58.8; H, 6.3; N,9.2;found: C, 58.4; H, 6.4; N, 9.0. FT-IR (neat, cm-1 ): nu = 3056, 2989, 2961, 2155, 1572, 1542, 1455, 1339, 1163, 1143, 1114, 1087, 1049, 1030, 976, 949. 1H NMR (400 MHz, CDCl3): delta = 10.78 (s, 1H, 2-ImH), 8.07and 6.91 (s, 2 1H, 4,5 ImH), 7.40-7.46 (dd, 3JHH=8.7 Hz, JHH= 15.6 Hz, 1H, VinylH), 6.87 (s, 2H, ArH),5.98-6.03 (dd, 2JHH= 3.0 Hz, 3JHH = 15.7 Hz,1H, VinylH), 5.57 (s, 2H, ArCH N), 5.30-5.33(dd, 2JHH = 3.0 Hz, 3JHH = 8.7 Hz, 1H, VinylH), 2.23 (s, 9H, ArCH3) ppm. 13C NMR (100 MHz, CDCl3): delta = 139.96, 137.91 (ArC), 135.21 (2-ImC), 129.84 (ArC), 128.17 (vinyl CH), 124.71 (ArC), 121.01,119.78 (4,5-ImC), 109.95 (vinyl CH2), 47.99 (ArCH2N),20.88 (Ar CH3), 19.73 (2 Ar CH3) ppm. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
47% | In 1,2-dichloro-benzene; for 1.5h;Reflux; | 4.3 3-(2-Amino-6-oxo-1,6-dihydropyrimidin-4-yl)-1-vinyl-1H-imidazolium chloride (10b) A solution of 146 mg (1.0 mmol) of <strong>[1194-21-4]2-amino-6-chloropyrimidin-4(3H)-one</strong> and 282 mg (3.0 mmol) of 1-vinyl-1H-imidazol in 15 mL of 1,2-dichlorobenzene was heated under reflux for 1.5 h. After cooling, a fine, white solid precipitated which was filtered off and thoroughly washed with ethyl acetate. Yield: 113 mg (47percent). Dec>238 °C. 1H NMR (400 MHz, DMSO-d6): delta=5.53 (dd, J=2.5/8.7 Hz, 1H, -CH=CH2), 6.11 (dd, J=2.5/15.6 Hz, 1H, -CH=CH2), 6.23 (s, 1H), 7.40 (dd, J=8.7/15.6 Hz, 1H, -CH=CH2), 7.45 (s, 2H, NH2), 8.41-8.44 (m, 2H, 4'-H, 5'-H), 10.05 (m, 1H, 2'-H), 11.66 (s, 1H, NH) ppm 13C NMR (100 MHz, DMSO-d6): delta=99.3, 110.0, 119.5, 119.9, 128.8, 134.3, 152.8, 156.3, 162.8 ppm. IR (ATR) 3462, 3090, 2707, 1634, 980, 762, 564 cm-1. MS (ESI-MS): m/z=204.0. HR-ESI-MS [C9H10N5O]: 204.0884, calcd 204.0885. |