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 2914-69-4
*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. : | 2914-69-4 |
Formula : | C4H6O |
M.W : | 70.09 |
SMILES Code : | C[C@H](O)C#C |
MDL No. : | MFCD00190166 |
InChI Key : | GKPOMITUDGXOSB-BYPYZUCNSA-N |
Pubchem ID : | 6995470 |
GHS Pictogram: |
![]() ![]() |
Signal Word: | Danger |
Hazard Statements: | H225-H300-H310-H315-H317-H319-H330 |
Precautionary Statements: | P260-P264-P280-P284-P301+P310-P302+P350 |
Class: | 6.1(3) |
UN#: | 2929 |
Packing Group: | Ⅱ |
Num. heavy atoms | 5 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.5 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 1.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 20.67 |
TPSA ? Topological Polar Surface Area: Calculated from |
20.23 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.43 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.06 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
0.08 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.6 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.09 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.45 |
Log S (ESOL):? ESOL: Topological method implemented from |
-0.31 |
Solubility | 34.1 mg/ml ; 0.487 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.04 |
Solubility | 64.2 mg/ml ; 0.916 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.32 |
Solubility | 147.0 mg/ml ; 2.09 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
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 |
-6.68 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 |
3.0 |
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) |
2.86 |
* 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 |
---|---|---|
99% | With triethylamine; In dichloromethane; at 0 - 20℃; for 2.5h; | I(S(at)I-1-methylprop-2-ynyl methanesulfonate To a stirred solution of (S) -but-3-yn-2-ol (15g, 16.8ml, 0.2143mol), triethylamine (32.5g, 44.7ml, 0.3218mol) in dichloromethane (150ml) at 0C, was added dropwise over 30 minutes methanesulfonylchloride (29.4g, 19.9ml, 0.257mmol). The mixture was stirred for a further 2 hours before warming to ambient temperature. Water (150m.) was then added and the DCM layer was separated and the aqueous phase was extracted twice more (2 x 1 00ml). The combined organics were washed with brine (1 00ml) before drying over Na2S04. The solvent was removed under vacuo to yield a pale yellow oil/solid as the product (31.6g, 99%). GC-MS single peak Rt 1.4 minutes MS: 121, 120, 106, 77,68, 54,53, 51, 41 (No molecular ion) |
95% | With dmap; triethylamine; In dichloromethane; at 20℃; for 3h;Inert atmosphere; | To a stirred solution of 15 (2.0 g, 28.5 mmol) in CH2Cl2 (50 mL) were added Et3N (6.0 mL, 42.8 mmol), MsCl (2.6 mL, 34.2 mmol) and DMAP (206 mg, 1.43 mmol) under the room temperature. After being stirred for 3 h, water (50 mL) was added at 0 C. The mixture was extracted with Et2O, washed with saturated NaHCO3 and brine, dried, concentrated and chromatographed (SiO2 58 g, hexane:Et2O = 3:2) to give 9 (4.0 g, 27.2 mmol, 95%) as a colorless oil. [alpha]D17-119.7 (c 1.11, CHCl3); 1H NMR (400 MHz, CDCl3) delta 5.29 (ddd, J = 2.0, 6.8, 13.2 Hz, 1H), 3.13 (s, 3H), 2.72 (d, J = 2.0 Hz, 1H), 1.66 (d, J = 6.8 Hz, 3H); 13C NMR (100 MHz, CDCl3) delta 80.1, 76.3, 67.4, 39.1, 22.4; FT-IR (KBr) 3283, 3029, 2998, 2942, 2125, 1358, 1177, 1123, 1090, 1017 cm-1; HRMS (EI) calcd for C5H7O3S [(M-H)+] 147.0116, found 147.0116. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With vinyl benzoate;Europa lipase E2 (Candida rugosa lipase); at 23℃; for 48h;Resolution of racemate; | Enzymic Resolution of but-3-yn-2-ol A substrate solution is prepared containing racemic but-3-yn-2-ol (10g, 0.143 mol) and vinyl benzoate (41.53g, 0.28 mol). The total volume is 50ml. To the solution is added 2.5g Europa lipase E2 (Candida rugosa lipase). The solution is mixed by agitation on a shaker at 23C (ambient temp). The reaction is monitored by chiral GC on a Varian CP7503 Chiralsil Dex CB column, 30m x 0.32um, helium carrier gas at 9.52psi and initial flow of 2ml/min. Initial oven temp 50C for 5 min then 20C/min to 180C and hold for 2 min. Run time 13.5 min. Retention times 5.6min (R 3-butyn-2-ol), 5.9 min (S 3-butyn-2- ol), 11.51 min (R Benzyl ester) and 11.56 min (S Benzyl ester). After 48h incubation, (S) -3-butyn-2-ol of 96% ee was obtained at 75% conversion. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | With 1H-imidazole; In dichloromethane; at 0 - 20℃; for 8h;Inert atmosphere; | (S)-3-Butyn-2-ol (99% ee) (1.2 mL, 15 mmol) and imidazole (2.0 g, 30mmol) were dissolved in DCM (30 mL) at 0 C. Then, TBSCl (3.4 g, 22mmol) was added to the mixture, and the solution was stirred at rt for 8 h. The reaction was quenched with H2O and the mixture was extracted with DCM (3 × 15 mL). The combined organic layer was dried over MgSO4. Then, the drying agent was removed by filtration, and the filtrate was concentrated under reduced pressure. The residue was purified by flash chromatography on silica gel (0-5% EtOAc/hexane) to give the TBS-protected alcohol derivative (2.6 g, 14 mmol) in 96% yield. |
73% | To a flask containing (S)-but-3-yn-2-ol (5, 1.40 g, 20 mmol) in dry CH2Cl2 (16 mL) was added at 0 C imidazole (1.50 g, 22 mmol) and the mixture was stirred for 10 min. TBDMSCl (3.01 g, 20 mmol) was added and the reaction mixture was stirred at 0 C for 15 min and then at 23 C for 3 h (formation of a white precipitate after 1 h). The reaction mixture was diluted with H2O (10 mL) and extracted with pentane (3 × 30 mL). The combined organic extracts were dried over MgSO4, filtered and the solvents removed under reduced pressure. The crude product was purified by column chromatography (pentane) to give 34 (2.70 g, 73% yield). Spectral data for 34 match those previously reported. |
A255386 [72548-79-9]
3-(Pyrrolidin-1-yl)benzoic acid
Similarity: 0.93
A376760 [26586-27-6]
3-Amino-4-(piperidin-1-yl)benzoic acid
Similarity: 0.90
A220934 [215309-01-6]
3-(4-Methylpiperazin-1-yl)benzoic acid
Similarity: 0.90
A376760 [26586-27-6]
3-Amino-4-(piperidin-1-yl)benzoic acid
Similarity: 0.90
A166116 [118996-38-6]
4,4',4''-Nitrilotribenzoic acid
Similarity: 0.88
A238191 [597562-39-5]
Methyl 4-amino-3-(butylamino)benzoate
Similarity: 0.84
A255386 [72548-79-9]
3-(Pyrrolidin-1-yl)benzoic acid
Similarity: 0.93
A376760 [26586-27-6]
3-Amino-4-(piperidin-1-yl)benzoic acid
Similarity: 0.90
A220934 [215309-01-6]
3-(4-Methylpiperazin-1-yl)benzoic acid
Similarity: 0.90
A255386 [72548-79-9]
3-(Pyrrolidin-1-yl)benzoic acid
Similarity: 0.93
A229904 [78648-27-8]
2-(Pyrrolidin-1-yl)benzoic acid
Similarity: 0.89
A103406 [1381927-60-1]
(S)-Methyl 3-(pyrrolidin-2-yl)benzoate hydrochloride
Similarity: 0.62
A116165 [1203681-57-5]
Methyl 2-(pyrrolidin-2-yl)benzoate hydrochloride
Similarity: 0.60
A237600 [54716-02-8]
(E)-Ethyl 3-(pyrrolidin-1-yl)but-2-enoate
Similarity: 0.59