Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 1162676-00-7 | MDL No. : | MFCD20725083 |
Formula : | C8H7F2NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | USVQDPOQLNDARY-UHFFFAOYSA-N |
M.W : | 187.14 | Pubchem ID : | 20203328 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.12 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 42.04 |
TPSA : | 52.32 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 1.79 |
Log Po/w (XLOGP3) : | 1.29 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 1.84 |
Consensus Log Po/w : | 1.85 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.02 |
Solubility : | 1.78 mg/ml ; 0.00949 mol/l |
Class : | Soluble |
Log S (Ali) : | -1.99 |
Solubility : | 1.92 mg/ml ; 0.0103 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.67 |
Solubility : | 0.396 mg/ml ; 0.00211 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.43 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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 5 2-[(3,5-Difluoro-4-amino)benzyl]imidazoline hydrochloride Starting with <strong>[1162676-00-7]methyl-3,5-difluoro-4-amino benzoate</strong> and utilizing consecutively the procedures of Examples 1-4, affords the desired compound. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydride; In tetrahydrofuran; mineral oil; | Example 12 4-[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbonyl]amino}-3,5-difluorobenzoic acid (0809) (0810) 500 mg (1.28 mmol) of the compound from example 2A and 286 mg (1.53 mmol) of 399 <strong>[1162676-00-7]methyl 4-amino-3,5-difluorobenzoate</strong> were dissolved in 10 ml of 163 THF, and 112 mg (2.80 mmol) of 373 sodium hydride (60% in 374 mineral oil) were added at RT. After stirring overnight, the solvent was removed on a rotary evaporator. The residue, without further workup, was purified by means of preparative HPLC (method 13). The 400 product thus obtained was stirred with acetonitrile, and the resulting solids were filtered off and washed with acetonitrile. Drying under reduced pressure gave 124 mg (18% of theory, purity 94%) of the title compound. (0811) 1H-NMR (400 MHz, DMSO-d6): [ppm]=10.69 (s, 1H), 8.08 (d, 1H), 8.06-8.03 (d, 1H), 7.96-7.94 (dd, 1H), 7.65-7.63 (m, 2H), 7.58-7.50 (m, 5H), 2.48 (s, 3H). (0812) LC/MS (Method 1, ESIpos): Rt=1.08 min, m/z=497/499 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With potassium peroxymonosulphate; In dichloromethane; water; for 24.0h; | Methyl 4-amino-3,5-difluorobenzoate (2.52 g, 13.5 mmol) was dissolved in DCM (60 mL) into a 500 mL RBF equipped with a stir bar, and oxone (30.2 g, 49.1 mmol) in water (240 mL) was added to the solution, which was left to react for 24 hours. The organic layer was washed with 1M HC1 (lx), 1M NaOH (lx), and DI water (lx). This was concentrated to give the title product (2.05 g, 76%) as a yellow solid, which was used in the next reaction without further purification. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With sulfuric acid; for 14h;Reflux; | [4- Amino-3, 5-difluorobenzoic acid (500 mg, 2.89 mmol) was dissolved in 20 mL of MeOH, to which 1.75 mL of concentrated sulfuric acid was added. The reaction was heated to reflux for 14 hours. After the reaction, the solvent was removed in vacuo and 20 mL of water was added, leading to the precipitation of the product, which was collected and dried on a funnel to provide the title product (417 mg, 77%) as a white solid, which was used in the next reaction without further purification. *H NMR (500 MHz, CDCh) d 7.58 - 7.46 (m, 2H), 4.14 (s, 2H), 3.87 (s, 3H). |
[ 185629-32-7 ]
Methyl 4-amino-3-fluorobenzoate
Similarity: 0.98
[ 1415920-00-1 ]
Ethyl 4-amino-3,5-difluorobenzoate
Similarity: 0.96
[ 73792-12-8 ]
Ethyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 811788-86-0 ]
Benzyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 369-26-6 ]
Methyl 3-amino-4-fluorobenzoate
Similarity: 0.94
[ 185629-32-7 ]
Methyl 4-amino-3-fluorobenzoate
Similarity: 0.98
[ 1415920-00-1 ]
Ethyl 4-amino-3,5-difluorobenzoate
Similarity: 0.96
[ 73792-12-8 ]
Ethyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 811788-86-0 ]
Benzyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 369-26-6 ]
Methyl 3-amino-4-fluorobenzoate
Similarity: 0.94
[ 185629-32-7 ]
Methyl 4-amino-3-fluorobenzoate
Similarity: 0.98
[ 1415920-00-1 ]
Ethyl 4-amino-3,5-difluorobenzoate
Similarity: 0.96
[ 73792-12-8 ]
Ethyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 811788-86-0 ]
Benzyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 369-26-6 ]
Methyl 3-amino-4-fluorobenzoate
Similarity: 0.94
[ 185629-32-7 ]
Methyl 4-amino-3-fluorobenzoate
Similarity: 0.98
[ 1415920-00-1 ]
Ethyl 4-amino-3,5-difluorobenzoate
Similarity: 0.96
[ 73792-12-8 ]
Ethyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 811788-86-0 ]
Benzyl 4-amino-3-fluorobenzoate
Similarity: 0.94
[ 369-26-6 ]
Methyl 3-amino-4-fluorobenzoate
Similarity: 0.94