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. : | 942-54-1 | MDL No. : | MFCD00969551 |
Formula : | C10H12O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KBDLTYNZHQRMQC-UHFFFAOYSA-N |
M.W : | 180.20 | Pubchem ID : | 257576 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.3 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 49.29 |
TPSA : | 46.53 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) : | -6.05 cm/s |
Log Po/w (iLOGP) : | 1.52 |
Log Po/w (XLOGP3) : | 1.9 |
Log Po/w (WLOGP) : | 1.88 |
Log Po/w (MLOGP) : | 1.67 |
Log Po/w (SILICOS-IT) : | 1.74 |
Consensus Log Po/w : | 1.74 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.3 |
Solubility : | 0.908 mg/ml ; 0.00504 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.5 |
Solubility : | 0.57 mg/ml ; 0.00316 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.33 |
Solubility : | 0.837 mg/ml ; 0.00465 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.7 |
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 |
---|---|---|
78% | Stage #1: With potassium hydroxide In water; ethylene glycol at 20 - 160℃; Stage #2: With hydrogenchloride In monoethylene glycol diethyl ether; water |
A mixture of 2- (4-methoxyphenyl)-2-methylpropionitrile g, 2.04 mol), KOH (284.8 g, 5.08 mol), ethylene glycol (750 mL), and water (100 mL) was heated at 150-160 °C for 7 h in a 1L round-bottom flask equipped with a bump flask and fermentation lock, then allowed to cool and stand overnight. Heating was continued for an additional 7 hours, without any additional conversion being observed. The reaction was allowed to cool and poured into water (2 L), then acidified with stirring to pH 10-11 by addition of concentrated HCI (-250 mL). The resulting solution was extracted with isopropyl acetate (1x1 L, followed by 2x500 mL) and then filtered to remove a small quantity of a white precipitate. The reaction mixture was stirred vigorously and slowly acidified further to ca pH = 2 with concentrated HCl (-250 mL). The product started to precipitate at pH 6-7. The suspension was stirred for 30 minutes at ambient temperature then kept a refrigerator overnight. The mixture was filtered and the precipitate was washed with cold 1M HCl (500 mL), followed cold water (2x150 mL). The solid was dried under suction, follow by high vacuum (lyophilizer) overnight to give 2- (4-methoxyphenyl)-2-methylpropanoic (314 g, 80percent) as pale yellow-orange crystals containing approximately 2.0 percent of the mono-methyl impurity. |
[ 91061-46-0 ]
2-(2-Methoxyphenyl)propanoic acid
Similarity: 0.98
[ 2955-46-6 ]
2-(4-Methoxyphenyl)-2-methylpropanoic acid
Similarity: 0.98
[ 116854-10-5 ]
5-Methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
Similarity: 0.93
[ 16728-01-1 ]
1-(4-Methoxyphenyl)cyclopropanecarboxylic acid
Similarity: 0.93
[ 23981-80-8 ]
2-(6-Methoxynaphthalen-2-yl)propanoic acid
Similarity: 0.93
[ 91061-46-0 ]
2-(2-Methoxyphenyl)propanoic acid
Similarity: 0.98
[ 2955-46-6 ]
2-(4-Methoxyphenyl)-2-methylpropanoic acid
Similarity: 0.98
[ 116854-10-5 ]
5-Methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
Similarity: 0.93
[ 16728-01-1 ]
1-(4-Methoxyphenyl)cyclopropanecarboxylic acid
Similarity: 0.93
[ 23981-80-8 ]
2-(6-Methoxynaphthalen-2-yl)propanoic acid
Similarity: 0.93
[ 91061-46-0 ]
2-(2-Methoxyphenyl)propanoic acid
Similarity: 0.98
[ 2955-46-6 ]
2-(4-Methoxyphenyl)-2-methylpropanoic acid
Similarity: 0.98
[ 116854-10-5 ]
5-Methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
Similarity: 0.93
[ 16728-01-1 ]
1-(4-Methoxyphenyl)cyclopropanecarboxylic acid
Similarity: 0.93
[ 23981-80-8 ]
2-(6-Methoxynaphthalen-2-yl)propanoic acid
Similarity: 0.93