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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.
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Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 4414-88-4 |
Formula : | C9H7N3 |
M.W : | 157.17 |
SMILES Code : | C1=CC=CC2=C1[NH]C(=N2)CC#N |
MDL No. : | MFCD00005601 |
InChI Key : | BWOVACANEIVHST-UHFFFAOYSA-N |
Pubchem ID : | 20455 |
GHS Pictogram: | ![]() |
Signal Word: | Warning |
Hazard Statements: | H302-H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 12 |
Num. arom. heavy atoms | 9 |
Fraction Csp3 | 0.11 |
Num. rotatable bonds | 1 |
Num. H-bond acceptors | 2.0 |
Num. H-bond donors | 1.0 |
Molar Refractivity | 45.62 |
TPSA ? Topological Polar Surface Area: Calculated from | 52.47 Ų |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from | 0.87 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by | 1.27 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from | 1.63 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from | 0.67 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by | 2.3 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions | 1.35 |
Log S (ESOL):? ESOL: Topological method implemented from | -2.1 |
Solubility | 1.24 mg/ml ; 0.00788 mol/l |
Class? Solubility class: Log S scale | Soluble |
Log S (Ali)? Ali: Topological method implemented from | -1.97 |
Solubility | 1.68 mg/ml ; 0.0107 mol/l |
Class? Solubility class: Log S scale | Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by | -3.39 |
Solubility | 0.0643 mg/ml ; 0.000409 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) | Yes |
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 | -6.36 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 | 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) | 1.48 |
* 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 ammonium acetate; acetic acid; for 2h;Reflux; | General procedure: Aryl acetonitrile (3.2 mmol, 1.0 eq.), aldehyde (3.2 mmol, 1.0 equiv), and ammonium acetate (9.5 mmol, equiv) were mixed in glacial acetic acid (10 mL) and heated at reflux for 2 h. Following, the reaction mixture was cooled to room temperature. The precipitate that formed was collected by filtration, washed with water, followed by a small volume of methanol, and dried in a vacuum oven at 50 C for 18 h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
80% | With piperidine; In ethanol;Reflux; | General procedure: A mixture of 2-(1H-benzo[d]imidazol-2-yl)acetonitrile (1) (1 mmol), ethyl 2,4-dioxo-4-arylbutanoate 2 (1 mmol), and piperidine (0.5 mmol) in EtOH (8 mL)was heated at reflux for 25-45 min. After completion of the reaction(monitored by TLC), the mixture was cooled to room temperature, and pure product 3 was obtained as yellow crystals. The product was isolated by filtration and oven-dried at 50-60 C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
20% | With piperazine; In ethanol; for 4h;Reflux; | General procedure: To the solution of 2-(1H-benzimidazol-2-yl)acetonitrile (80 mg, 0.51 mmol), 4-methylbenzaldehyde (60 mg, 0.50 mmol) in ethanol (1.5 mL) was added 1,4-diazacyclohexane (45 mg, 0.52 mmol). The mixture was refluxed for 4 h in room temperature. The crude product was filtered off and purified by silica gel chromatography using cyclohexane-acetone-ethyl acetate (10:1:1) as eluant to afford compound 6 (120 mg, 93%). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | With piperazine; In ethanol; at 80℃; for 4h; | 4- (diphenylamino) benzaldehyde (20mmol), 2- benzothiazoleacetonitrile (20mmol) and anhydrous piperazine (4mmol) were dissolved in a solvent (42g) and heating-stirring was carriedout for 6 hours at 60 . Aftercooling, the precipitated solid was separated by filtration, and wasrecrystallized from again dimethylacetamide / chloroform / ethanol, andthen compound No. 3 (14.8mmol) was obtained. It was confirmed by variousanalysis that the obtained crystal is the desired product (Compound No.3). Theresults are shown in Table [1] to [Table 4].Using a corresponding aldehyde compound and an active methylene compound, to synthesize a compound according to [Table 1] in the same manner as in Synthesis Example 1. Synthesis results and a variety of analytical results are shown in Table 1] to [Table 4]. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
60% | With sodium methylate; In acetonitrile; at 35℃; for 12h;Inert atmosphere; | Add compound II, compound III and sodium methoxide to acetonitrile under the protection of an inert gas (nitrogen)The ratio of the amount of the compound II, the compound III, and the sodium methoxide substance in the solvent is 1: 1.2: 0.2,Compound II was 1 mmol, the amount of acetonitrile was 10 mL, and the reaction was stirred at 35 C for 12 hours.The reaction was concentrated under reduced pressure, and purified by silica column chromatography using ethyl acetate / petroleum ether (v / v, 1: 5) to obtain the probe (I) (yield 60%). |
Tags: 4414-88-4 synthesis path| 4414-88-4 SDS| 4414-88-4 COA| 4414-88-4 purity| 4414-88-4 application| 4414-88-4 NMR| 4414-88-4 COA| 4414-88-4 structure
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P222 | Do not allow contact with air. |
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P301 + P310 | IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
P301 + P312 | IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. |
P301 + P330 + P331 | IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. |
P302 + P334 | IF ON SKIN: Immerse in cool water/wrap in wet bandages. |
P302 + P350 | IF ON SKIN: Gently wash with plenty of soap and water. |
P303 + P361 + P353 | IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower. |
P304 + P312 | IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell. |
P304 + P340 | IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. |
P304 + P341 | IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing. |
P305 + P351 + P338 | IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. |
P306 + P360 | IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes. |
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P337 + P313 | IF eye irritation persists: Get medical advice/attention. |
P342 + P311 | IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician. |
P370 + P376 | In case of fire: Stop leak if safe to Do so. |
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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 |
H261 | In contact with water releases flammable gas |
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H303 | May be harmful if swallowed |
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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 |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
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 |
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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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