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CAS No. : | 67451-76-7 | MDL No. : | MFCD11172901 |
Formula : | C9H16O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AEWINPKFTZLDHZ-UHFFFAOYSA-N |
M.W : | 156.23 | Pubchem ID : | 23387264 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.03 |
TPSA : | 37.3 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) : | -5.33 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 2.29 |
Log Po/w (MLOGP) : | 1.88 |
Log Po/w (SILICOS-IT) : | 1.7 |
Consensus Log Po/w : | 2.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.38 |
Solubility : | 0.645 mg/ml ; 0.00413 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.15 |
Solubility : | 0.111 mg/ml ; 0.000713 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.24 |
Solubility : | 9.05 mg/ml ; 0.0579 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.31 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 2C (3-methylcyclohexyl)acetic acid The ethanolic solution from Example 2B was treated with 20 g of 50% aqueous NaOH at room temperature and stirred for 15 hours. The reaction mixture was diluted with water (50 mL) and extracted with heptane (50 mL). The aqueous phase was cooled to 0 C., acidified with aqueous HCl to pH 1-2,and extracted with heptane (3*100 mL). The heptane extracts were combined, washed with water, washed with brine, dried over MgSO4, filtered, and the filtrate was concentrated under reduced pressure to provide the title compound. 1H NMR (CDCl3, 300 MHz) delta0.65 (1H, q), 0.80-0.95 (4H, m), 1.20-1.80 (8H, m), 2.20-2.30 (2H, m), 11.30 (1H,s) MS m/z 157 (M+H)+. | ||
EXAMPLE 2C (3-methylcyclohexyl)acetic acid The ethanolic solution from Example 2B was treated with 20 g of 50% aqueous NaOH at room temperature and stirred for 15 hours. The reaction mixture was diluted with water (50 mL) and extracted with heptane (50 mL). The aqueous phase was cooled to 0 C., acidified with aqueous HCl to pH 1-2, and extracted with heptane (3*100 mL). The heptane extracts were combined, washed with water, washed with brine, dried over MgSO4, filtered, and the filtrate was concentrated under reduced pressure to provide the title compound. 1H NMR (CDCl3, 300 MHz) delta 0.65 (1H, q), 0.80-0.95 (4H, m), 1.20-1.80 (8H, m), 2.20-2.30 (2H, m), 11.30 (1H, s); MS m/z 157 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
49% | With CDI; In ethyl acetate; | EXAMPLE 3 N-(2-amino-2-oxoethyl)-2-(3-methylcyclohexyl)acetamide (3-Methylcyclohexyl)acetic acid (5.00 g, 32.1 mmol) and CDI (5.44 g, 33.6) were combined in ethyl acetate (50 mL) and stirred for 2 hours at room temperature. The solution was treated with 2-aminoacetamide hydrochloride (3.72 g, 33.7 mmol) and heated at 78-80 C. for 8 hours. The solution was diluted with ethyl acetate (50 mL), washed in succession with water (50 mL), citric acid (3*5mL), saturated aqueous Na2CO3, dried over MgSO4, filtered, and the filtrate was concentrated under reduced pressure. The residue was crystallized with ethyl acetate/heptane. The crystals were collected by filtration and dried at 40-45 C. for 15 hours to provide the title compound (3.3 g, 49% yield). 1H NMR (DMSO-d6, 300 MHz) delta0.50 (1H, q), 0.65-0.85 (4H, m), 1.05-1.40 (4H, m), 1.50-2.0 (3H, m), 3.30 (3H, s), 3.60 (2H, s), 6.90 (1H, s), 7.20 (1H, s), 7.90 (1H, m); MS m/z 213 (M+H)+. |
49% | With CDI; In ethyl acetate; | EXAMPLE 3 N-(2-amino-2-oxoethyl)-2-(3-methylcyclohexyl)acetamide (3-Methylcyclohexyl)acetic acid (5.00 g, 32.1 mmol) and CDI (5.44 g, 33.6) were combined in ethyl acetate (50 mL) and stirred for 2 hours at room temperature. The solution was treated with 2-aminoacetamide hydrochloride (3.72 g, 33.7 mmol) and heated at 78-80 C. for 8 hours. The solution was diluted with ethyl acetate (50 mL), washed in succession with water (50 mL), citric acid (3*50 mL), saturated aqueous Na2CO3, dried over MgSO4, filtered, and the filtrate was concentrated under reduced pressure. The residue was crystallized with ethyl acetate/heptane. The crystals were collected by filtration and dried at 40-45 C. for 15 hours to provide the title compound (3.3 g, 49% yield). 1H NMR (DMSO-d6, 300 MHz) delta 0.50 (1H, q), 0.65-0.85 (4H, m), 1.05-1.40 (4H, m), 1.50-2.0 (3H, m), 3.30 (3H, s), 3.60 (2H, s), 6.90 (1H, s), 7.20 (1H, s), 7.90 (1H, m); MS m/z 213 (M+H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With ammonium hydroxide; CDI; In ethyl acetate; | EXAMPLE 2D 2-(3-methylcyclohexyl)acetamide The product from Example 2C (5.00 g, 32.1 mmol) and CDI (5.44 g, 33.6 mmol) were combined in ethyl acetate (50 mL) and stirred for 2 hours at room temperature. The mixture was then treated with 29% ammonium hydroxide (6 mL) and heated at 40-45 C. for 2 hours. The solution was diluted with ethyl acetate (50 mL) and washed sequentially with water (50 mL), citric acid (3*50 mL), water, and saturated aqueous Na2CO3. The organic extract was dried over MgSO4, filtered, and the filtrate concentrated under reduced pressure to give a solid that was crystallized from ethyl acetate/heptane. The solid was collected by filtration and dried at 40-45 C. for 15 hours to provide the title compound. 1H NMR (CDCl3, 300 MHz) delta0.60 (1H, q), 0.80-1.0 (4H, m), 1.08-1.80 (8H, m), 2.10 (2H, m), 5.60 (1H, s), 6.10 (1H, s); MS m/z 156 (M+H)+. | |
With ammonium hydroxide; CDI; In ethyl acetate; | EXAMPLE 2D 2-(3-methylcyclohexyl)acetamide The product from Example 2C (5.00 g, 32.1 mmol) and CDI (5.44 g, 33.6 mmol) were combined in ethyl acetate (50 mL) and stirred for 2 hours at room temperature. The mixture was then treated with 29% ammonium hydroxide (6 mL) and heated at 40-45 C. for 2 hours. The solution was diluted with ethyl acetate (50 mL) and washed sequentially with water (50 mL), citric acid (3*50 mL), water, and saturated aqueous Na2CO3. The organic extract was dried over MgSO4, filtered, and the filtrate concentrated under reduced pressure to give a solid that was crystallized from ethyl acetate/heptane. The solid was collected by filtration and dried at 40-45 C. for 15 hours to provide the title compound. 1H NMR (CDCl3, 300 MHz) delta 0.60 (1H, q), 0.80-1.0 (4H, m), 1.08-1.80 (8H, m), 2.10 (2H, m), 5.60 (1H,s), 6.10 (1H, s); MS m/z 156 (M+H)+. |
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