Structure of Boc-L-prolinal
CAS No.: 69610-41-9
*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. : | 69610-41-9 |
Formula : | C10H17NO3 |
M.W : | 199.25 |
SMILES Code : | O=C[C@H]1N(C(OC(C)(C)C)=O)CCC1 |
MDL No. : | MFCD00274186 |
InChI Key : | YDBPZCVWPFMBDH-QMMMGPOBSA-N |
Pubchem ID : | 2734674 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501 |
Num. heavy atoms | 14 |
Num. arom. heavy atoms | 0 |
Fraction Csp3 | 0.8 |
Num. rotatable bonds | 4 |
Num. H-bond acceptors | 3.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 56.79 |
TPSA ? Topological Polar Surface Area: Calculated from |
46.61 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.38 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
1.16 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.2 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.76 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.95 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.29 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.54 |
Solubility | 5.72 mg/ml ; 0.0287 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.73 |
Solubility | 3.68 mg/ml ; 0.0185 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-0.95 |
Solubility | 22.5 mg/ml ; 0.113 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 |
-6.69 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) |
2.42 |
* 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 |
---|---|---|
Example 87A (S)-N-Boc-2-Formyl-pyrrolidine STR115 (S)-N-Boc-2-Formyl-pyrrolidine was prepared by Swern oxidation of (S)-N-Boc prolinol (Fluka) according to the conditions described by M. G. B. Drew et al., J. Chem. Soc. Perkin 1, 1998, 1627, for the oxidation of CBZ-prolinol. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With ammonium acetate; In dimethyl sulfoxide; at 60℃; for 2h; | The compound DSV102 (2.63g) and dimethyl sulfoxide (30ml) were added to a 50ml three-necked flask, and reacted at 30 C for 31 hours.Ammonium acetate (2.31 g), L-Boc guanaldehyde (1.99 g), and reacted at 60 C for 2 h. Add 30ml of anhydrous methanol dropwise, stir at 25 CAt night (14h), suction filtration, solid washing with water (20ml * 3), drying at 80 C under vacuum, to obtain 2.81g solid DSV01, yield 90%,The purity is 96%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With ammonium acetate; In dimethyl sulfoxide; at 30℃; for 4h; | Add to a 100ml two-neck bottleBrominated biphenyl diacetyl(1.98g),Dimethyl sulfoxide (20ml),The reaction was carried out at 25 C for 16 h, and ammonium acetate (2.31 g) was added.L-Boc-prolinal(1.99 g), reacted at 30 C for 4 h.Add 20 ml of anhydrous methanol, 20 ml of water, and stir for 45 min.Filter by suction, wash the solid with water (20ml * 3), vacuum dry at 80 C,Obtained 2.66 g of solid DSV01,The yield is 85%,The purity is 94%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82% | Add DSV101 (1.54g) to a 50ml three-necked flask,Potassium bromide (0.30 g), dimethyl sulfoxide (10 ml),After reacting at 75 C for 6 h, the temperature was lowered, and ammonium acetate (2.31 g) was added.L-Boc guanylaldehyde (1.99 g) was reacted at 40 C for 5 h. Add 100ml of water,The organic layer was washed with brine (100 ml)Separation by column chromatography2.56g solid DSV01,The yield is 82%.The purity is 95% |