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 37832-20-5
*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. : | 37832-20-5 |
Formula : | C6H8N2O |
M.W : | 124.14 |
SMILES Code : | NOCC1=CC=CN=C1 |
MDL No. : | MFCD13175304 |
InChI Key : | TVPSRTVMZGECAT-UHFFFAOYSA-N |
Pubchem ID : | 12213991 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H315-H319-H225 |
Precautionary Statements: | P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 |
Class: | 3 |
UN#: | 1993 |
Packing Group: | Ⅱ |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.17 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 33.0 |
TPSA ? Topological Polar Surface Area: Calculated from |
48.14 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.26 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.23 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.32 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
-0.2 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.51 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.33 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.83 |
Solubility | 18.5 mg/ml ; 0.149 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.32 |
Solubility | 58.9 mg/ml ; 0.475 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.77 |
Solubility | 2.12 mg/ml ; 0.0171 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 |
-7.22 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 |
1.0 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) |
1.58 |
* 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 |
---|---|---|
10% | With N-hydroxyphthalimide; triphenylphosphine; diethylazodicarboxylate; In dichloromethane; at 20℃; | General procedure: Alcohol (1.0 equiv.), N-hydroxypthalimide (1.1 equiv.) and triphenylphosphine (1.1 equiv.) were dissolved in dichioromethane (6 mE). Diethyl azodicarboxylate (DEAD) (1.1 equiv.) was added dropwise while stirring to the solution and the reaction mixture was stirred overnight at room temperature. The reaction mixture was diluted with dichloromethane (20 mE). The combined dichloromethane was washed with 10% NaOH (2x15 mE), water (2x15 mE) and brine (15 mE). The solvent was removed under reduced pressure and the crude product was used for the next step.The crude product was dissolved in ethanol (8 mE) and hydrazine monohydrate (2.0 equiv.) was added. The reaction was refluxed for 2 h and filtered. Ethanol was removed under reduced pressure. The crude product was purified by flash colunm chromatography on silica gel. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In methanol; for 5.0h; | To a stirred solution of tert-butyl 1-methyl-4-oxocyclohexylcarbamate obtained in Preparation 2-5 (L. OOg) in methanol (0.5mL), was added 3-[(aminooxy) methyl] pyridine obtained in Example 3-2 (552mg). The mixture was stirred for 5hrs. The solution was concentrated in vacuo. The residue was triturated with diisopropylether, then filtrated to provide the target compound (892mg) as a white solid. 1H-NMR (300MHZ, CDCL3) : No. 1. 35 (3H, s), 1.44 (9H, S), 1.45-1. 60 (2H, m), 2.05-2. 29 (5H, m), 2.81-2. 93 (1H, m), 4.40 (1H, br-s), 5.06 (2H, s), 7.27 (1H, dd, J=4.8, 7. 9HZ), 7.67 (1H, d, J=1.7, 7.9Hz), 8.54 (1H, dd, J=1.7, 5. 0Hz), 8.60 (1H, br-d, J=1. 7Hz). MS (ES+) : m/e 334.20. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic acid; In ethanol; at 60℃; for 12.0h; | Step 5b : Compound of formula I : A and B taken together with the carbon atom to which they are attached are C=N-O-CH2-(3-pyridyl), X and Y taken together with the carbon atom to which they are attached are C=N-Ac, L = CH2CH3, Z = H and R ?' = H; To a solution of N-phthaloyl-O-pyridin-3-ylmethyl-hydroxylamine (81.3 mg, 0.32 mmol) in 5 ml of ethanol was added hydrazine hydrate (12 mg, 0.24 mmol) at room temperature. The mixture was stirred at 40C for 2 hours and then cooled to room temperature. Acetic acid (7 tI, 0.12 mmol) was added followed by the compound of Example 3 (27 mg, 0.04 mmol). The mixture was stirred at 60 C for 12 hours. The solvent was removed under vacuum and the residue was purified by flash chromatography (SiO2, CH2CI2 : 2M ammonia in CH30H = 95: 5) to give the title compound (24 mg). MS (ES1) m/z 774.48 (M+H) +. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrazine; In ethanol; at 20 - 40℃; for 2.0h; | Step 5b : Compound of formula I : A and B taken together with the carbon atom to which they are attached are C=N-O-CH2-(3-pyridyl), X and Y taken together with the carbon atom to which they are attached are C=N-Ac, L = CH2CH3, Z = H and R ?' = H; To a solution of N-phthaloyl-O-pyridin-3-ylmethyl-hydroxylamine (81.3 mg, 0.32 mmol) in 5 ml of ethanol was added hydrazine hydrate (12 mg, 0.24 mmol) at room temperature. The mixture was stirred at 40C for 2 hours and then cooled to room temperature. Acetic acid (7 tI, 0.12 mmol) was added followed by the compound of Example 3 (27 mg, 0.04 mmol). The mixture was stirred at 60 C for 12 hours. The solvent was removed under vacuum and the residue was purified by flash chromatography (SiO2, CH2CI2 : 2M ammonia in CH30H = 95: 5) to give the title compound (24 mg). MS (ES1) m/z 774.48 (M+H) +. |