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. : | 91-01-0 | MDL No. : | MFCD00004488 |
Formula : | C13H12O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QILSFLSDHQAZET-UHFFFAOYSA-N |
M.W : | 184.23 | Pubchem ID : | 7037 |
Synonyms : |
Diphenylmethanol
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.08 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 57.06 |
TPSA : | 20.23 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.53 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 2.67 |
Log Po/w (WLOGP) : | 2.44 |
Log Po/w (MLOGP) : | 3.08 |
Log Po/w (SILICOS-IT) : | 3.11 |
Consensus Log Po/w : | 2.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.17 |
Solubility : | 0.126 mg/ml ; 0.000681 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.75 |
Solubility : | 0.33 mg/ml ; 0.00179 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.39 |
Solubility : | 0.00754 mg/ml ; 0.0000409 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.64 |
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 |
---|---|---|
64% | at 20℃; for 3 h; | Thioglycolic acid (10.5 g, 7.92 ml (d=l .325), 0.114 mol) was added dropwise to the solution of diphenylmethanol in trifuoroacetic acid (100 ml). The formation of precipitate was observed in 30 min. The reaction mixture was stirred at room temperature for 3 h. The resulting precipitate was filtered off washed with water (3> 50 ml) and hexanes. The crude product was recrystallized from EtOAc/hexanes to get colorless precipitate of 2- (Benzhydrylthio)acetic acid. Yield: 17.93 g (64percent). M.p. 121 °C. 2-(B enzhy dryl th io)acetam ide |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
43% | Stage #1: With hydrogen bromide; thiourea In water at 60 - 90℃; Stage #2: With sodium hydroxide In water at 70℃; Reflux Stage #3: With dihydrogen peroxide In water at 20℃; for 3 h; |
C. Synthesis of 2-(benzhydrylsulfinyl)acetic acid [00104] 10g of thiourea was dissolved in 57 mL of 48percent HBr and 10ml of water. The reaction mixture was heated to 60°C, and 20.2 g of benzhydrol was added. The temperature was increased to 90°C, and the mixture was then cooled to room temperature. The crystals were filtered off and washed with water. To the above crystals were added 35 mL 30percent sodium hydroxide. The mixture was heated to 70°C, and 11.44 g chloroacetic acid in 22 mL of water were added slowly. The mixture was reflux ed for half an hour after the addition. 14.3 mL hydrogen peroxide (30percent) was added to the above solution within 3 hours at room temperature. Water (22 ml) was added to the reaction mixture, which was then filtered. The filtrate was acidified with concentrated HC1 (d=1.18). The resulting solid was filtered and dried to give 2- (benzhydrylsulfinyl)acetic acid (13g, 43percent) as the desired product. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22.1 g | Stage #1: With 1,1'-carbonyldiimidazole In N,N-dimethyl-formamide Stage #2: at 60℃; for 19.5 h; Stage #3: With lithium hydroxide monohydrate In methanol; ethanol; water; acetonitrile at 0℃; |
Cytosine (10.3 g, 90 mmol, 1.0 eq) was dissolved in DMF (90 mL).Potassium tert-butoxide (11.6 g, 103.5 mmol, 1.15 eq) was added.Thereafter, the reaction system was heated to 100 ° C for 2 hours.Cooling the reaction system to 10 ° C,Drop by drop in 30 minutesBenzyl 2-bromoacetate(16.05mL, 101mmol, 1.12eq),After the completion of the dropwise addition, the reaction system was warmed to room temperature and the reaction was continued for 12 hours.Add acetic acid (5.9 mL, 103.5 mmol, 1.2 eq) to quench the reaction.The reaction solution was spun dry.The residue was resuspended in H2O (100 mL).Continue stirring for 4 hours and then filter.Washed with H2O (4x 150mL),Cytosine-1-benzylacetic acid20.6g.Cytosine-1-benzylacetic acid (20.6 g, 82 mmol, 1.0 eq) was dissolved in DMF (160 mL).N,N'-carbonyldiimidazole (21.25 g, 131.25 mmol, 1.6 eq) was added.After the TLC detection reaction was completed, methanol was added.Continue to stir for 1.5 hours.Diphenylmethanol (19.65 g, 106.5 mmol, 1.3 eq) was added.The reaction system is heated to 60 ° C,After two batchesDiphenylmethanol (2 x 1.825 g, 9.9 mmol, 0.12 eq) was added at 1 hour intervals.Continue to react for 6 hours.Stop heating for 12 hours,The reaction was quenched by the addition of methanol (4.65 g, 115 mmol, 1.4 eq).Spin the reaction solution,The residue continues to recrystallize with ethanol,After recrystallization from methanol (100 mL), (4-N-(diphenylmethoxycarbonyl)-cytosyl)-1-acetate29.35g.Taking (4-N-(diphenylmethoxycarbonyl)-cytosine)-1-acetate29.35 g, 62.5 mmol, 1.0 eq) in a mixed solution of acetonitrile: MeOH:H 2 O: EtOH (2:2:1:1, 350 mL),Heating to dissolve the compound,After cooling to 0 ° C,An aqueous solution (196.8 mL) of LiOH.H 2 O (25.5 g, 0.61 mol, 9.7 eq) was added.TLC detected that the reaction was complete and then added citric acid (58.5 g,An aqueous solution (290 mL) of 303.5, 4.9 eq) was quenched.Obtaining (4-N-(diphenylmethoxycarbonyl)-cytosine)-1-acetic acid22.1g. |
[ 62668-02-4 ]
(E)-1,3-Diphenylprop-2-en-1-ol
Similarity: 0.96
[ 15914-84-8 ]
(S)-1-(Naphthalen-1-yl)ethanol
Similarity: 0.93
[ 62668-02-4 ]
(E)-1,3-Diphenylprop-2-en-1-ol
Similarity: 0.96
[ 15914-84-8 ]
(S)-1-(Naphthalen-1-yl)ethanol
Similarity: 0.93