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CAS No. : | 579-93-1 | MDL No. : | MFCD00444173 |
Formula : | C14H11NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WXVLIIDDWFGYCV-UHFFFAOYSA-N |
M.W : | 241.24 | Pubchem ID : | 68482 |
Synonyms : |
|
Num. heavy atoms : | 18 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 67.62 |
TPSA : | 66.4 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) : | -5.26 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 3.54 |
Log Po/w (WLOGP) : | 2.45 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 2.0 |
Consensus Log Po/w : | 2.47 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.8 |
Solubility : | 0.0387 mg/ml ; 0.00016 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.62 |
Solubility : | 0.0058 mg/ml ; 0.000024 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.29 |
Solubility : | 0.0122 mg/ml ; 0.0000507 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 1.53 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
With pDRf1-(4-coumaroyl:CoA ligase 5 from Arabidopsis thaliana)-(hydroxycinnamoyl/benzoyl-CoA:anthranilate N-hydroxycinnamoyl/benzoyltransferase 1 from Dianthus caryophyllus) recombinant yeast; In dimethyl sulfoxide; at 30℃; for 24h; | General procedure: An overnight culture from a single colony of the pDRf1-4CL5-HCBT1 recombinant yeast grown on 2X YNB medium without amino acids, supplemented with 6% glucose and 2X CSM-Ura, was used to inoculated 4 mL of fresh minimal medium at an OD600 = 0.15 and shaken at 200 rpm at 30C. All precursors were prepared in DMSO and added 5 hours post inoculation at the concentrations indicated in S1, S2 and S3 Tables. The anthranilate acceptors were added to the medium at a final concentration of 300 muM (for anthranilate, 3-hydroxyanthranilate, 3-methylanthranilate, and 5-nitroanthranilate) or 50 muM (for 3-chloroanthranilate, 5-methylanthranilate, 3-methoxyanthranilate, 5-fluoroanthranilate, 5-iodoanthranilate, and 5-chloroanthranilate). These concentrations were selected to limit toxicity and growth inhibition due to either the supplied precursors or the metabolites produced. The cultures were shaken at 200 rpm at 30C for 24 h in the presence of the precursors for the production of cinnamoyl, dihydrocinnamoyl, and benzoyl anthranilates. Yeast colonies harboring the pDRf1-HCBT1 or pDRf1-4CL5 control vectors were grown under similar conditions. For the detection of metabolites, an aliquot of the culture medium was collected and cleared by centrifugation (21,000xg for 5 min at 4C), mixed with an equal volume of cold methanol:water (1:1, v/v), and filtered using Amicon Ultra centrifugal filters (3,000 Da MW cutoff regenerated cellulose membrane; Millipore, Billerica, MA) prior to LC-TOF MS analysis. The separation and identification of the metabolites were performed using high-performance liquid chromatography (HPLC), electrospray ionization (ESI), and time-of-flight (TOF) mass spectrometry (MS) as previously described [35]. For each compound, the measured masses agreed with the expected theoretical masses within less than 5 ppm mass error. Standard solutions of DHavnD and dianthramide B were prepared in methanol:water (1:1, v/v). Values obtained for the production of DHavnD and dianthramide B are the average of four replicates (n = 4). ESI-MS spectra of other cinnamoyl, dihydrocinnamoyl, and benzoyl anthranilates were obtained from single feeding experiments for each combination of precursors. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
86% | With oxygen; In water; dimethyl sulfoxide; at 25℃; under 750.075 Torr; for 6h;Schlenk technique;Kinetics; Mechanism; | 4.2 The bulk oxygenation of 1H-2-phenyl-3-hydroxy-4-oxoquinoline (PhquinH2) PhquinH2 (237.25 mg, 1 mmol) in a DMSO/H2O mixture (10 mL), at 25 C, 1 bar O2 pressure were oxygenated for 6 h in a thermostated reaction vessel attached to a buret. The evolved CO was determined by GC-MS from the gas phase and was found to be 0.86 mmol (86%). The reaction mixture was acidified and treated with diazomethane and then analyzed by GC. Gas chromatogram and the conditions with the results are shown in SFig. 11 . |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With oxygen; copper(l) cyanide; sodium carbonate; In dimethyl sulfoxide; at 80℃; under 760.051 Torr; for 24h;Catalytic behavior; | A mixture of 1a(0.20 mmol), CuCl (4.0 mg, 0.04 mmol) and Na2CO3 (42mg, 0.40 mmol) in DMSO (1.0 mL) was stirred at 80 C under an oxygen atmosphere (1 atm).After 24 h, the mixture was quenched with 10% HCl at 0 C and extracted withEtOAc. The organic extracts were washed with H2O and brine, dried over Na2SO4, and then concentrated. The residue was dissolved in saturated NaHCO3, washed withCH2Cl2 and the aqueous fraction was acidified withdrop-wise addition of 10% HCl at 0 C and extracted with ethyl acetate. The organic extracts were washed with H2Oand brine, dried over Na2SO4, and then concentrated |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
75% | With oxygen; sodium carbonate; copper(l) chloride; In dimethyl sulfoxide; at 80℃; under 760.051 Torr; for 24h;Inert atmosphere; | A mixture of 4a (0.20 mmol), CuCl (4.0 mg, 0.04 mmol), andNa2CO3 (42 mg, 0.40 mmol) in DMSO (1.0 mL) was stirred at80 C under an oxygen atmosphere (1 atm). After 24 h, themixture was quenched with 10% HCl at 0 C and extracted withEtOAc. The organic extracts were washed with H2O and brine,dried over Na2SO4, and then concentrated. The residue was dissolvedin saturated NaHCO3, washed with CH2Cl2, and theaqueous fraction was acidified with drop-wise addition of 10%HCl at 0 C and extracted with ethyl acetate. The organic extractswere washed with H2O and brine, dried over Na2SO4, and thenconcentrated. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
55% | A mixture of compound 5a (0.20 mmol), arylacetylene (0.22 mmol), Pd(PPh3)2Cl2 (1.4 mg, 0.002 mmol), CuCl (4.0 mg,0.04 mmol), and Na2CO3 (42 mg, 0.40 mmol) in DMSO (1.0 mL) was stirred at 80 C under Ar for 1 h, then stirred under O2(1 atm). After 24 h, the mixture was quenched with 10% HCl at C and extracted with EtOAc. The organic extracts were washed with H2O and brine, dried over Na2SO4, and then concentrated.The residue was dissolved in saturated NaHCO3, washed with CH2Cl2, and the aqueous fraction was acidified with drop-wise addition of 10% HCl at 0 C and extracted with ethyl acetate. The organic extracts were washed with H2O and brine, dried over Na2SO4, and then concentrated. |
Tags: 579-93-1 synthesis path| 579-93-1 SDS| 579-93-1 COA| 579-93-1 purity| 579-93-1 application| 579-93-1 NMR| 579-93-1 COA| 579-93-1 structure
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H201 | Explosive; mass explosion hazard |
H202 | Explosive; severe projection hazard |
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H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
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H242 | Heating may cause a fire |
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H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
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H311 | Toxic in contact with skin |
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H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
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H335 | May cause respiratory irritation |
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H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
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H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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