Home Cart 0 Sign in  

[ CAS No. 1013883-02-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1013883-02-7
Chemical Structure| 1013883-02-7
Structure of 1013883-02-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1013883-02-7 ]

Related Doc. of [ 1013883-02-7 ]

Alternatived Products of [ 1013883-02-7 ]

Product Details of [ 1013883-02-7 ]

CAS No. :1013883-02-7 MDL No. :MFCD07781260
Formula : C31H34N2O7 Boiling Point : -
Linear Structure Formula :- InChI Key :BQFZEDGXSYOUAW-MHZLTWQESA-N
M.W : 546.61 Pubchem ID :17040149
Synonyms :

Calculated chemistry of [ 1013883-02-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 40
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.32
Num. rotatable bonds : 15
Num. H-bond acceptors : 7.0
Num. H-bond donors : 3.0
Molar Refractivity : 149.51
TPSA : 123.19 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.92
Log Po/w (XLOGP3) : 5.32
Log Po/w (WLOGP) : 5.12
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 4.59
Consensus Log Po/w : 4.4

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.92
Solubility : 0.000652 mg/ml ; 0.00000119 mol/l
Class : Moderately soluble
Log S (Ali) : -7.66
Solubility : 0.000012 mg/ml ; 0.0000000219 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.71
Solubility : 0.00000106 mg/ml ; 0.0000000019 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.58

Safety of [ 1013883-02-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1013883-02-7 ]

* 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.

  • Downstream synthetic route of [ 1013883-02-7 ]

[ 1013883-02-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 82911-69-1 ]
  • [ 1219629-36-3 ]
  • [ 1013883-02-7 ]
YieldReaction ConditionsOperation in experiment
85.7% With sodium carbonate In tetrahydrofuran; water at 20℃; 1.4; 2.4 4. Preparation of O-[2-[[tert-butoxycarbonyl]amino]ethyl]-N-[fluorenylmethoxycarbonyl]-L-tyrosine (I-a) Add O-[2-[[tert-butoxycarbonyl]amino]ethyl]-L-tyrosine (3.24g, 10mmol) into a 100mL three-necked flask with magnetic stirring and thermometer.21.2g of sodium carbonate aqueous solution with a mass concentration of 5.5%,20 mL of a tetrahydrofuran solution of 9-fluorenylmethyl-N-succinimidyl carbonate (3.37 g, 10 mmol) was added dropwise at room temperature. After the addition was completed, the amidation reaction was carried out at room temperature, and TLC monitored until the reaction was completed. Concentrate to remove part of the solvent, acidify with 2N hydrochloric acid to pH 6-7, extract with ethyl acetate, wash with saturated brine, concentrate, beaten with petroleum ether, filter, and dry to obtain white solid O-alkyl-N-[ Fluorenylmethyloxycarbonyl]-L-tyrosine is 4.68 g, the yield is 85.7%, the HPLC purity is 99.8%, and the ee value is 99.8%.
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1013883-02-7 ]

Amino Acid Derivatives

Chemical Structure| 71989-38-3

[ 71989-38-3 ]

Fmoc-Tyr(tBu)-OH

Similarity: 0.99

Chemical Structure| 118488-18-9

[ 118488-18-9 ]

Fmoc-D-Tyr(tBu)-OH

Similarity: 0.99

Chemical Structure| 133373-24-7

[ 133373-24-7 ]

Fmoc-N-Me-Tyr(tBu)-OH

Similarity: 0.95

Chemical Structure| 71989-38-3

[ 71989-38-3 ]

Fmoc-Tyr(tBu)-OH

Similarity: 0.99

Chemical Structure| 118488-18-9

[ 118488-18-9 ]

Fmoc-D-Tyr(tBu)-OH

Similarity: 0.99