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 600-05-5
*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. : | 600-05-5 |
Formula : | C3H4Br2O2 |
M.W : | 231.87 |
SMILES Code : | O=C(O)C(Br)CBr |
MDL No. : | MFCD00004212 |
InChI Key : | ZMYAKSMZTVWUJB-UHFFFAOYSA-N |
Pubchem ID : | 11746 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H314-H341-H290 |
Precautionary Statements: | P501-P260-P202-P234-P201-P264-P280-P390-P308+P313-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 |
Class: | 8 |
UN#: | 3261 |
Packing Group: | Ⅲ |
Num. heavy atoms | 7 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.67 |
Num. rotatable bonds | 2 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 34.05 |
TPSA ? Topological Polar Surface Area: Calculated from |
37.3 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.13 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.38 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.23 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.27 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
1.1 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.22 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.01 |
Solubility | 2.24 mg/ml ; 0.00966 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.77 |
Solubility | 3.97 mg/ml ; 0.0171 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-1.42 |
Solubility | 8.84 mg/ml ; 0.0381 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 |
-6.73 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 |
0.56 |
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) |
2.44 |
* 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 hydrogenchloride; sodium hydroxide; In water; | Step A Synthesis of 2-bromo-2-propenoic acid as an intermediate A stirred solution of 84.9 grams (0.366 mole) of <strong>[600-05-5]2,3-dibromopropionic acid</strong> in an appropriate amount of water was cooled to 0+-5. To this was added dropwise 184 ml of aqueous 2N sodium hydroxide at such a rate that the reaction mixture temperature did not exceed 10. An additional 184 ml of aqueous 2N sodium hydroxide was added dropwise. Upon completion of addition, the reaction mixture was allowed to warm to ambient temperature where it was stirred for one hour. The clear reaction mixture was acidified with 47 ml of concentrated hydrochloric acid and extracted with three portions of 400 ml each of diethyl ether. The combined extracts were dried with magnesium sulfate and filtered. The filtrate was concentrated under reduced pressure to give a solid residue. The solid was recrystallized from hexane to give 41.6 grams of 2-bromo-2-propenoic acid; mp 69.5-71.5. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With boron trifluoride diethyl etherate; at 70 - 80℃; for 3.0h; | <strong>[600-05-5]2,3-dibromopropanoic acid</strong> (10) (0.250 g, 10.78 mmol) was dissolved in isopropyl alcohol (2 mL) at room temperature. BF3.Etherate (0.3 mL, 21.56 mmol) was added to the reaction mixture and heated at 70-80 C for 3 h. The reaction mixture was allowed to cool to room temperature, transferred into iced water, and extracted with ethyl acetate (3 x 20 mL). The combined organic layers were washed with saturated solution of sodium bicarbonate, brine, and dried over anhydrous Na2S04. The organic layer was concentrated under reduced pressure to give pure isopropyl 2,3-dibromopropanoate (11) (Yield: 0.20 g, 68%) which was used in the next step without further purification. FontWeight="Bold" FontSize="10" H NMR (400 MHz, CDC13) delta 5.18-5.1 1 (m, 1H), 4.52-4.39 (m, 1H), 3.96-3.91 (m, 1H), 3.73-3.67 (m, 1H), 1.34- 1.27 (m, 6H). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With bromine; | EXAMPLE 1 The reactor is charged with 224 g of bromine at 15-20 C. With stirring, 100 g of acrylic acid are added uniformly over 8 hours. Simultaneously the temperature rises and the reaction mixture refluxes. After stirring for 30 minutes at 64-66 C., a melt of 2,3-dibromopropionic acid is obtained. |
A387063 [65090-78-0]
2-Bromo-3-methoxypropanoic acid
Similarity: 0.68
A465544 [42990-24-9]
2-Bromo-4-methylpentanoic acid
Similarity: 0.67
A387063 [65090-78-0]
2-Bromo-3-methoxypropanoic acid
Similarity: 0.68
A465544 [42990-24-9]
2-Bromo-4-methylpentanoic acid
Similarity: 0.67
A387063 [65090-78-0]
2-Bromo-3-methoxypropanoic acid
Similarity: 0.68
A163132 [28659-87-2]
(S)-2-Bromo-4-methylpentanoic acid
Similarity: 0.67
A465544 [42990-24-9]
2-Bromo-4-methylpentanoic acid
Similarity: 0.67
A177713 [89544-84-3]
1-Bromocyclopropanecarboxylic acid
Similarity: 0.65