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. : | 13512-31-7 | MDL No. : | MFCD00038784 |
Formula : | C18H19NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SLLMDHBKALJDBW-INIZCTEOSA-N |
M.W : | 329.35 | Pubchem ID : | 7010613 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 87.71 |
TPSA : | 84.86 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.73 cm/s |
Log Po/w (iLOGP) : | 2.47 |
Log Po/w (XLOGP3) : | 2.23 |
Log Po/w (WLOGP) : | 2.25 |
Log Po/w (MLOGP) : | 2.17 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 2.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.06 |
Solubility : | 0.285 mg/ml ; 0.000865 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.65 |
Solubility : | 0.0742 mg/ml ; 0.000225 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.99 |
Solubility : | 0.00339 mg/ml ; 0.0000103 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.07 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
390 g | With sodium carbonate In water; ethyl acetate | To the above-obtained solid Tyr-OMe · HCl (tyrosine hydrochloride), 300 g of AcOEt (ethyl acetate) was added, 100 g of Na2CO3 (sodium carbonate) was added with stirring, 50 g of water was added,And 230 g of Z-Cl (benzyl chloroformate) was slowly added dropwise.Control system pH = 8, by TLC (thin layer chromatography) to the reaction system without Tyr-OMe · HCl (tyrosine hydrochloride), after adding citric acid, acidified to pH = 3, static layer , The ester layer was washed with salt water as neutral.The ester layer was added with 20 ~ 50g anhydrous Na2SO4 (anhydrous sodium sulfate), stirred and dried for 4 hours. Na2SO4 (sodium sulfate) was removed by filtration. The filtrate was concentrated and then added to a crystallization kettle. The hot water was concentrated to dryness.Add PET (petroleum ether) 200g, stirring crystallization is completed.The white crystals of the white crystals Z-L-Tyr-OMe (N-benzyloxycarbonyl-L-tyrosine methyl ester) were filtered and dried to dryness to dryness of 390 g and water at 4percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
96% | at 70℃; for 2 h; | 3.. methyl (2S)-3-(4-hydroxyphenyl)-2-[(phenylmethoxy)carbonyl amino]propanoate To a solution of 15.6 g (49 mmol) (2S)-3-(4-hydroxyphenyl)-2-[(phenylmethoxy)carbonylamino]propanoic acid in 120 ML methanol was added 9.4 g (49 mmol) of p-toluenesulfonic acid monohydrate.. The solution was heated to 70 ° C. for 2 h.. After solution was cooled to room temperature, the methanol was removed under reduced pressure.. The solid obtained was redissolved in 120 ML methylene chloride.. The organic solution was then washed with dilute NaHCO3 solution twice and brine.. The organic layer was dried with anhydrous MgSO4 and filtered.. The solvent was removed under reduced pressure.. The crude mixture was chromatographed on a silica gel column using 40percent ethyl acetate in hexanes as the eluent to yield 15.6 g (96percent) of white solid as product: 1H NMR (300 MHz, CDCl3) δ7.38-7.30 (m, 5H), 6.93 (d, J=8.41 Hz, 2H), 6.81 (d, J=8.41 Hz, 2H), 5.39 (br s, 1H), 5.24 (d, J=9.29 Hz, 1H), 5.11 (d, J=12.32 Hz, 1H), 5.06 (d, J=12.29 Hz, 1H), 4.61 (m, 1H), 3.71 (s, 3H), 3.06 (dd, J=5.88, 14.06 Hz, 1H), 2.98 (dd, J=5.88, 14.06 Hz, 1H) |
86% | for 12 h; Inert atmosphere; Reflux | To a solution of N-Cbz-L-tyrosine (10.0 g, 31.7 mmol) in 100 mL of anhydrous MeOH was added 1 mL of concentrated sulfuric acid and the resulting mixture was heated at reflux overnight. The solution was then cooled to room temperature and concentrated under reduced pressure. The residue was diluted in 30 mL Et2O was added and washed successively with 5percent aqueous NaHCO3, brine, and finally dried over MgSO4. After drying under vacuum 5 was obtained as a pale yellow resin (9.0 g, 86 percent). 1H NMR (500 MHz, CDCl3) δ 7.35 (m, 5H), 6.96 (d, J = 8.2 Hz, 2H), 6.72 (d, J = 8.2 Hz, 2H), 5.69 (bs, 1H; OH), 5.29 (d, J = 8.2 Hz, 1H; NH), 5.14 (d, JAB = 12.2, 1H), 5.10 (d, JAB = 12.2, 1H), 4.65 (m, 1H), 3.75 (s, 3H), 3.08 (dd, J = 5.5 Hz, JAB = 14.0 Hz, 1H), 3.02 (dd, J = 5.5 Hz, JAB = 14.0 Hz, 1H). 13C NMR (127 MHz, CDCl3) δ 172.3, 155.8, 155.0, 136.1, 130.4, 128.6, 128.3, 128.1, 127.4, 115.6, 67.1, 55.0, 52.4, 37.5. |
[ 5513-40-6 ]
Benzyl ((benzyloxy)carbonyl)-L-tyrosinate
Similarity: 0.99
[ 64205-12-5 ]
(R)-2-(((Benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid
Similarity: 0.97
[ 16881-33-7 ]
tert-Butyl ((benzyloxy)carbonyl)-L-tyrosinate
Similarity: 0.95