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CAS No. : | 13490-69-2 | MDL No. : | MFCD00167435 |
Formula : | C11H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HDLQGISFYDYWFJ-JTQLQIEISA-N |
M.W : | 178.23 | Pubchem ID : | 7233172 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.41 |
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) : | -5.26 cm/s |
Log Po/w (iLOGP) : | 1.8 |
Log Po/w (XLOGP3) : | 3.0 |
Log Po/w (WLOGP) : | 2.51 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 2.26 |
Consensus Log Po/w : | 2.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.98 |
Solubility : | 0.187 mg/ml ; 0.00105 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.45 |
Solubility : | 0.0636 mg/ml ; 0.000357 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.64 |
Solubility : | 0.408 mg/ml ; 0.00229 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H317-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 |
---|---|---|
37% | Stage #1: With (<i>S</i>)-1-phenyl-ethylamine In ethanol; waterReflux Stage #2: With sulfuric acid In ethyl acetate at 0℃; |
2-Isopropylphenylaceticacid (8.91 g), (+)-α-phenylethylamine (6.45 mL), and 63percentaqueous ethanol (193 mL) were refluxed and allowed to cool slowly. The resultingsalt was recrystallized three times from 63percent aqueous ethanol. The salt was treatedwith 10percent sulfuric acid at 0 °C, extracted with ethyl acetate, dried, and concentrated toyield 3.52 g (Yield is 39percent) of (R)-(-)-2-isopropylphenylacetic acid, [α]25D -58.6°(CHCl3, c = 0.02). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
99% | With sulfuric acid In water | A suspension of intermediate 13 (14.7g, 49MMOL) in water (100ML) was acidified with 10percent aqueous sulphuric acid and extracted with DICHLOROMETHANE (3 x 100ML). The organic extracts were dried over magnesium sulphate and concentrated in vacuo. Cooling the residue to 0 DEGC afforded the title compound as a white SOLID (8. 65g, 99percent); 1 H NMR (250MHz, CDCI3) : 0.70 (3H, d, 6.7Hz), 1.08 (3H, d, 6.5Hz), 2.33 (1H, m), 3.14 (1H, d, 10.6Hz), 7.24-7. 33 (5H, M) ; [A] 23. 9D= +65. 2° (c=1 in MEOH). |
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