Structure of 103460-89-5
*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. : | 103460-89-5 |
Formula : | C18H19F2N3O3 |
M.W : | 363.36 |
SMILES Code : | O=C(C1=CN(C2CC2)C3=C(C=C(F)C(N4CC(C)NCC4)=C3F)C1=O)O |
MDL No. : | MFCD18379316 |
InChI Key : | ZHKOPMSOBOQYRH-UHFFFAOYSA-N |
Pubchem ID : | 462061 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 26 |
Num. arom. heavy atoms | 10 |
Fraction Csp3 | 0.44 |
Num. rotatable bonds | 3 |
Num. H-bond acceptors | 6.0 |
Num. H-bond donors | 2.0 |
Molar Refractivity | 100.01 |
TPSA ? Topological Polar Surface Area: Calculated from |
74.57 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.28 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
-0.61 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.13 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
1.9 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.41 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
1.62 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.8 |
Solubility | 5.82 mg/ml ; 0.016 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-0.48 |
Solubility | 119.0 mg/ml ; 0.328 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-3.92 |
Solubility | 0.0438 mg/ml ; 0.000121 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) |
Yes |
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) |
Yes |
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 |
-8.95 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 |
0.0 |
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) |
3.15 |
* 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 |
---|---|---|
41% | EXAMPLE 7 Preparation of 1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-3-(2-nitroacetyl)-1,4-dihydro-4-oxoquinoline hydrochloride 3.6 g of <strong>[103460-89-5]1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid</strong> as a starting material was subjected to the same processes as described in Examples 1 to 4 to obtain 1.82 g of the object compound (yield: 41%). Elementary analysis for C19 H21 ClF2 N4 O4 | |
41% | Example 7 Preparation of 1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-3-(2-nitroacetyl)-1,4-dihydro-4-oxoquinoline hydrochloride 3.6g of <strong>[103460-89-5]1-cyclopropyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-1,4-dihydro-4-oxoquinoline-3-carboxylic acid</strong> as a starting material was subjected to the same processes as described in Examples 1 to 4 to obtain 1.82g of the object compound (yield: 41%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
57% | With potassium cyanide; In N,N-dimethyl-formamide; at 120℃; for 18.0h; | A 25-mL round-bottom flask was charged with 10 (200 mg, 0.55 mmol, purchased from GLSynthesis, Inc.), potassium cyanide (180 mg, 2.75 mmol) and DMF (5.5 mL). The yellow suspension was heated at 120C for 18 h and cooled to rt. Solvent was removed by lyophilization. The residue was purified by column chromatography on silica gel (chloroform: methanol, 100:0 to 88:12, v/v) to provide desired product 11 (100 mg, 57%) as a light brown solid. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium methylate; In methanol; at 140 - 150℃; for 70.5h; | EXAMPLE 14 Synthesis of 1-cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid To a solution of sodium methoxide prepared from sodium (0.4 g) and absolute methanol (20 ml) was added <strong>[103460-89-5]1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(3-methyl-1-piperazinyl)-4-oxo-3-quinolinecarboxylic acid</strong> (1.12 g), and, the mixture in sealed tube was stirred for 70.5 hours at 140 to 150 C. and then concentrated. The residue was dissolved in small amount of water, the resulting solution was adjusted to pH 7 with acetic acid and concentrated. The resulting residue was purified by silica gel column chromatography eluding with chloroform-methanol-concentrated aqueous ammonia (20:6:1) and recrystallized from methanol to give the title compound (0.33 g) as pale yellow prisms, mp 162 C. Analysis (%) for C19 H22 FN3 O4.1/2 H2 O; Calcd. (Found): C, 59.37 (59.48); H, 6.03 (5.70); N, 10.93 (11.07). H-NMR (delta in CDCl3): 8.79 (1 H, s, 2-position), 7.85 (1 H, m, J=12.3 Hz, 5-position), 4.1-3.9 (1 H, m, STR17 3.77 (3 H, s, OCH3), 3.5-2.9 (7 H, m, piperazine), 1.3-1.0 (7 H, m, STR18 CH3) |
A184318 [105404-65-7]
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.91
A121856 [94695-52-0]
1-Cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.88
A218770 [93107-30-3]
1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.86
A184318 [105404-65-7]
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.91
A121856 [94695-52-0]
1-Cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.88
A218770 [93107-30-3]
1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.86
A121856 [94695-52-0]
1-Cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.88
A218770 [93107-30-3]
1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.86
A184318 [105404-65-7]
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.91
A216241 [118803-81-9]
1-Ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid nicotinic acid salt
Similarity: 0.81
A184318 [105404-65-7]
Ethyl 1-cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylate
Similarity: 0.91
A121856 [94695-52-0]
1-Cyclopropyl-6,7,8-trifluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.88
A218770 [93107-30-3]
1-Cyclopropyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Similarity: 0.86