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. : | 2463-16-3 | MDL No. : | MFCD03086010 |
Formula : | C10H9NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZKXMKMLGUYSGNS-UHFFFAOYSA-N |
M.W : | 175.18 | Pubchem ID : | 13026687 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.2 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 47.24 |
TPSA : | 50.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.57 cm/s |
Log Po/w (iLOGP) : | 2.16 |
Log Po/w (XLOGP3) : | 2.54 |
Log Po/w (WLOGP) : | 1.73 |
Log Po/w (MLOGP) : | 1.59 |
Log Po/w (SILICOS-IT) : | 2.03 |
Consensus Log Po/w : | 2.01 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.67 |
Solubility : | 0.375 mg/ml ; 0.00214 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.24 |
Solubility : | 0.101 mg/ml ; 0.000577 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.96 |
Solubility : | 0.192 mg/ml ; 0.00109 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H317-H319 | 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 |
---|---|---|
65% | With potassium carbonate In water at 20℃; for 5 h; | General procedure: A mixture of bromine chloride resin and K2CO3 in MeOH–H2O (8:2) 3 mL was placed in a round-bottom flask fitted with amagnetic stirrer. To this, the aldehyde (1 mmol, 1 equiv) was added dropwise, and the reaction mixture stirred at r.t. The progress of the reaction was monitored by TLC. After completionof the reaction the mixture was filtered, and the filtrate was extracted with Et2O. The ether layer was washed with H2O, brine, dried over Na2SO4, filtered, and concentrated. The residue was purified by column chromatography, if required, over silicagel (60–120 mesh) using a mixture of PE and EtOAc (9:1) as eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With palladium diacetate In 1-methyl-pyrrolidin-2-one at 20 - 140℃; for 24 h; Inert atmosphere | General procedure: An oven-dried Schlenk-tube (10 mL) was charged with Pd source (1 mol percent), and ethyl potassium oxalate (0.75 mmol). The tube was evacuated and backfilled with argon (this procedure was repeated three times). After that, iodobenzene (0.5 mmol) and NMP (1.0 mL) were added by syringe under a counter flow of argon at room temperature. The reaction vessel was closed and then placed under stirring in a preheated oil bath. The reaction mixture was stirred for 24 h. Upon completion of the reaction, the mixture was cooled to room temperature and diluted with ethyl acetate, and analyzed by gas chromatography. |
[ 25978-68-1 ]
Methyl 4-cyano-3-methylbenzoate
Similarity: 0.92
[ 82104-74-3 ]
1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
Similarity: 0.98
[ 89877-62-3 ]
3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
Similarity: 0.92
[ 82104-74-3 ]
1-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
Similarity: 0.98
[ 89877-62-3 ]
3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
Similarity: 0.92