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[ CAS No. 30924-93-7 ] {[proInfo.proName]}

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Chemical Structure| 30924-93-7
Chemical Structure| 30924-93-7
Structure of 30924-93-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 30924-93-7 ]

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Product Details of [ 30924-93-7 ]

CAS No. :30924-93-7 MDL No. :MFCD00065568
Formula : C17H23NO6 Boiling Point : -
Linear Structure Formula :HO2CC2H4CH(NHOCOC(CH3)3)CO2CH2C6H5 InChI Key :CVZUKWBYQQYBTF-ZDUSSCGKSA-N
M.W : 337.37 Pubchem ID :153708
Synonyms :

Calculated chemistry of [ 30924-93-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 87.05
TPSA : 101.93 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 1.99
Consensus Log Po/w : 2.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.54 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0333 mg/ml ; 0.0000987 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0768 mg/ml ; 0.000228 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 30924-93-7 ]

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:

Application In Synthesis of [ 30924-93-7 ]

* 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 [ 30924-93-7 ]

[ 30924-93-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 30924-93-7 ]
  • [ 29390-67-8 ]
  • 61-(N5-L-O1-benzyl-N2-tert-butoxycarbonyl-glutamino)-61-deoxycyclomaltoheptaose [ No CAS ]
  • 2
  • [ 30924-93-7 ]
  • [ 29390-67-8 ]
  • [ 197576-60-6 ]
YieldReaction ConditionsOperation in experiment
86% Compound 7 (0.337 g, 1.0 mmol), HOBT (0.135 g, 1.0 mmol) and DCC (0.206 g, 1.0 mmol), were dissolved in DMF (5 ml) and stirred at 25° C. for 1 h. Compound 4 (1.134 g, 1.0 mmol) was added and the stirring was continued for 24 h at 25° C. Then, the precipitate was filtered and the DMF was removed by evaporation under reduced pressure. The residue was triturated with hot acetone (100 ml), and the precipitate was filtered and dried under vacuum. The product was recrystallized from hot water yielding 1.25 g (86percent yield) of 6 as a white crystalline solid. TLC analysis of 6 performed on silica plates (EtOAc:2-propanol:conc. NH4OH:water-7:7:5:4) showed one major spot (Rf=0.56). 1H NMR (DMSO-d6) delta: 1.35 (s, 9H), 1.6-2.2 (m, 4H), 3.30-3.65 (m, 42H), 4.45 (m, 6H), 4.85 (m, 7H), 5.1 (s, 2H), 5.62-5.78 (m, 14H), 7.35 (s, 5H). HPLC (Luna 5u NH2 100 A, size 250-4.6 mm, mobile phase 65percent acetonitrile-35percent H2O, flow 1.2 ml/min), Rt=5.8 min.
With dmap; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; at 25℃; for 25h;Product distribution / selectivity; Compound 7 (0.337 g, 1.0 mmol) and DCC (0.206 g, 1.0 mmol) were dissolved in DMF (5 ml) and stirred at 25° C. for 1 h. Compound 4 (1.134 g, 1.0 mmol) and (DMAP, 0.122 g, 1.0 mmol) were added and the stirring was continued for 24 h at 25° C. The reaction work-up, isolation of the product, and TLC and 1H NMR data are as described in Example 6.
Compound 7 (0.337 g, 1.0 mmol), HOBT (0.135 g, 1.0 mmol), and DCC (0.206 g, 1.0 mmol) were dissolved in DMF (5 ml) and stirred at 25° C. for 1 h. Compound 4 (1.134 g, 1.0 mmol) and dry zeolite Na-X (0.5 g) were added and the stirring was continued for 24 h at 25° C. The reaction work-up, isolation of the product and TLC and 1H NMR data are as described in Example 6 above.
  • 3
  • [ 30924-93-7 ]
  • [ 486460-21-3 ]
  • C23H28F3N5O5 [ No CAS ]
  • 4
  • [ 30924-93-7 ]
  • [ 91229-86-6 ]
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