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CAS No. : | 118184-68-2 | MDL No. : | MFCD20921818 |
Formula : | C10H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CWSNJUBFYCZZRO-UHFFFAOYSA-N |
M.W : | 148.20 | Pubchem ID : | 13953869 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 45.04 |
TPSA : | 20.23 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) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | 1.95 |
Log Po/w (WLOGP) : | 1.84 |
Log Po/w (MLOGP) : | 2.1 |
Log Po/w (SILICOS-IT) : | 2.78 |
Consensus Log Po/w : | 2.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.26 |
Solubility : | 0.816 mg/ml ; 0.00551 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.0 |
Solubility : | 1.48 mg/ml ; 0.01 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.81 |
Solubility : | 0.232 mg/ml ; 0.00156 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.15 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | 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 |
---|---|---|
With cyanomethylenetributyl-phosphorane In toluene at 110℃; for 1.5h; Inert atmosphere; | Method B ( Mitsunobu ) General procedure: To a soln. or suspension of intermediate C-2 (1 eq) and alcohol BB-9 (1.1 to 1.3 eq) in toluene (7 mL/mmol) was added a 1 M soln. of (tributylphosphoranylidene)acetonitrile in toluene (2 eq) under argon. The rxn mixture was heated to a given temperature and stirred for a given time (see Table ). When necessary to reach completion of the rxn, extra amounts of a 1M soln. of (tributylphosphoranylidene)acetonitrile in toluene (0.2 eq) were sequentially added under argon. It was quenched with water or a sat. aq. soln. of NaHC03 and extracted with EtOAc or DCM. The combined org. phases were washed with brine, dried over MgS04 and concentrated in vacuo. The crude was purified by CC using Hept/EtOAc or DCM/MeOH. When necessary, an additional purification by prep. LC-MS using methods 2, 3, 4 or 5 was performed. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With cyanomethylenetributyl-phosphorane In toluene at 110℃; for 3.5h; Inert atmosphere; | 268 Method B (Mitsunobu with A-3 or E-3 ) General procedure: To a soln. or suspension of intermediate A-3 or E-3 (1 eq) and alcohol BB-9 (1.1 to 6 eq) in toluene (3.4 to 24 mL/mmol) was added a 1 M soln. of (tributylphosphoranylidene)acetonitrile in toluene (1.1 to 2 eq) under argon. The rxn mixture was heated to a given temperature and stirred for a given time (see (1477) Table ). When necessary to reach completion of the rxn, extra amounts of a 1M soln. of (tributylphosphoranylidene)acetonitrile in toluene (0.2 eq) were sequentially added under argon. It was quenched with water or a sat. aq. soln. of NaHC( and extracted with EtOAc or DCM. The combined org. phases were washed with brine, dried over MgS04 and concentrated in vacuo. The crude was purified by CC using Hept/EtOAc or DCM/MeOH. When necessary, an additional purification by prep. LC-MS using methods 2, 3, 4 or 5 was performed. |
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