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[ CAS No. 71989-35-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 71989-35-0
Chemical Structure| 71989-35-0
Structure of 71989-35-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 71989-35-0 ]

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Product Citations

Product Details of [ 71989-35-0 ]

CAS No. :71989-35-0 MDL No. :MFCD00077075
Formula : C23H27NO5 Boiling Point : -
Linear Structure Formula :(C15H11O2)NHCH(CH(CH3)OC4H9)COOH InChI Key :-
M.W : 397.46 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 71989-35-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.39
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 110.33
TPSA : 84.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 3.96
Log Po/w (WLOGP) : 4.18
Log Po/w (MLOGP) : 2.62
Log Po/w (SILICOS-IT) : 3.59
Consensus Log Po/w : 3.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.0122 mg/ml ; 0.0000308 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.00143 mg/ml ; 0.00000361 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.83
Solubility : 0.000583 mg/ml ; 0.00000147 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.49

Safety of [ 71989-35-0 ]

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

Application In Synthesis of [ 71989-35-0 ]

* 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 [ 71989-35-0 ]

[ 71989-35-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 71989-23-6 ]
  • [ 71989-26-9 ]
  • [ 71989-35-0 ]
  • [ 71989-28-1 ]
  • [ 132388-59-1 ]
  • [ 132327-80-1 ]
  • [ 143824-78-6 ]
  • Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
  • [ 198561-07-8 ]
  • H-(propargylglycyl)-QGTFTSDYSKYLDSRRAQDFVQWLMNTKRNRNNIA-NH2 [ No CAS ]
  • 2
  • [ 35661-39-3 ]
  • C36H37N2O6Pol [ No CAS ]
  • [ 71989-26-9 ]
  • [ 71989-35-0 ]
  • [ 132388-59-1 ]
  • [ 198561-07-8 ]
  • [ 684270-46-0 ]
  • C26H45N9O9 [ No CAS ]
  • [ 1372190-73-2 ]
  • [ 1372190-70-9 ]
YieldReaction ConditionsOperation in experiment
Lys(Boc)-Pra-Asn(Trt)-Thr(tBu)-Ala-Thr(tBu)-Ala(N3)-Ala-Pal-PEG resin (16) (0.498 g, 0.09 mmol) was cleaved with TFA/iPr3SiH/H2O (v/v/v; 95/2.5/2.5, 5.0 mL) for 2 h, peptide was isolated as described in the general section to afford 47.3 mg of crude peptide 17. The crude peptide 17 (16.3 mg) was purified by RP-HPLC on a preparative Phenomenex Gemini C18, column at a flow rate of 5 mL min-1, using a linear gradient of 1percentB to 61percentB over 60 min (ca. 1percentB per minute) and lyophilised to give the title compound 17 as a white amorphous solid (4.9 mg, 18percent).
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