Structure of 673-32-5
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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'.
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CAS No. : | 673-32-5 |
Formula : | C9H8 |
M.W : | 116.16 |
SMILES Code : | CC#CC1=CC=CC=C1 |
MDL No. : | MFCD00009272 |
InChI Key : | GHUURDQYRGVEHX-UHFFFAOYSA-N |
Pubchem ID : | 69601 |
GHS Pictogram: |
![]() |
Signal Word: | Warning |
Hazard Statements: | H315-H319-H335 |
Precautionary Statements: | P261-P305+P351+P338 |
Num. heavy atoms | 9 |
Num. arom. heavy atoms | 6 |
Fraction Csp3 | 0.11 |
Num. rotatable bonds | 0 |
Num. H-bond acceptors | 0.0 |
Num. H-bond donors | 0.0 |
Molar Refractivity | 39.18 |
TPSA ? Topological Polar Surface Area: Calculated from |
0.0 ?2 |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
2.29 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
3.04 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
2.14 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
4.08 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
2.67 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
2.84 |
Log S (ESOL):? ESOL: Topological method implemented from |
-2.97 |
Solubility | 0.125 mg/ml ; 0.00107 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (Ali)? Ali: Topological method implemented from |
-2.71 |
Solubility | 0.229 mg/ml ; 0.00197 mol/l |
Class? Solubility class: Log S scale |
Soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
-2.81 |
Solubility | 0.179 mg/ml ; 0.00154 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
Low |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
No |
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 |
-4.85 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 |
2.0 |
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 |
1.0 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) |
1.95 |
* 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 |
---|---|---|
63% | With toluene-4-sulfonic acid; In 1,2-dichloro-ethane; at 200℃; for 0.5h;Microwave irradiation; | General procedure: A solution of <strong>[59046-72-9]2-(phenylethynyl)benzaldehyde</strong> (1) (0.60 mmol, 124 mg), alkyne 2 (0.30 mmol), and TsOH.H2O(0.90 mmol, 171 mg) in ClCH2CH2Cl (2.0 mL) was treated at 200 Cfor 30 min under microwave condition (Biotage INITIATOR; Allreactions were carried out under temperature-constant operation). Thereaction mixture was diluted with CHCl3 and washed with saturatedNaHCO3 (aq) and brine. The organic layer was dried over MgSO4.After removal of the solvent under reduced pressure, the residue waspurified by chromatography on SiO2 to give the naphthalene derivatives. Further purification was carried out a recyclable preparativeHPLC, if necessary. The structures of the products were assigned bytheir NMR spectra. The product was characterized by comparing itsspectral data with previous report.8a |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
33% | General procedure: A dry round-bottom flask under an atmosphere of argon was charged with alkyne (1 mmol), Weinreb amide (1.2 mmol), Ti(OiPr)4 (1.5 mmol, 0.44 mL), and anhydrous Et2O (10 mL). To this stirring mixture was injected i-PrMgCl (2M in Et2O, 3 mmol, 1.5 mL) dropwise over 5 minutes, the reaction was stirred for 4 hours at room temperature. The round-bottom flask was then placed in a dry-ice acetone bath and equilibrated to -78 C. In a separate dry pear-shaped flask under an atmosphere of argon BF3?OEt2 (2 mmol, 0.247 mL) was injected into a solution of aldehyde (2 mmol) in Et2O (2 mL) precooled with a dry-ice acetone bath. The BF3?OEt2-aldehyde mixture was stirred for 30 seconds then pulled up into a syringe. The solution of complexed aldehyde was then injected into the cooled reaction mixture containing the titanacycle. The cooling bath was removed and the reaction was allowed to warm to room temperature over 2 hours. At which point the reaction was quenched with 1 mL H2O, dried over magnesium sulfate, filtered, and concentrated. The crude material was subjected to flash chromatography (hexanes/CH2Cl2: 90/10). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
94% | With N-Bromosuccinimide; copper(II) bis(trifluoromethanesulfonate); In 1,2-dichloro-ethane; at 80℃; for 8h;Inert atmosphere; | General procedure: A solution of <strong>[59046-72-9]2-(phenylethynyl)benzaldehyde</strong> (1) (0.90 mmol, 0.185 g), alkyne (0.60 mmol), Cu(OTf)2 (0.045 mmol, 0.016 g), NXS (NBS, NCS, or NIS; 0.90 mmol) in ClCH2CH2Cl (4.0 mL) was stirred at 80 C for 8 h under a nitrogen atmosphere. The reaction mixture was diluted with CHCl3 and washed with saturated NaHCO3 aq. and brine. The organic layer was dried over MgSO4. After removal of the solvent under reduced pressure, the residue was purified by chromatography on SiO2 to give the 1-halonaphthalenes 3. Further purification was carried out a recyclable preparative HPLC, if necessary. |