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[ CAS No. 32854-09-4 ] {[proInfo.proName]}

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Chemical Structure| 32854-09-4
Chemical Structure| 32854-09-4
Structure of 32854-09-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 32854-09-4 ]

CAS No. :32854-09-4 MDL No. :MFCD00012490
Formula : C8H18Cl2N2O4S2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 341.28 Pubchem ID :-
Synonyms :
Dimethyl 3,3'-disulfanediyl(2R,2'R)-bis(2-aminopropanoate) dihydrochloride

Calculated chemistry of [ 32854-09-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.67
TPSA : 155.24 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.73
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : -0.09
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.45
Solubility : 1.21 mg/ml ; 0.00353 mol/l
Class : Soluble
Log S (Ali) : -4.61
Solubility : 0.00845 mg/ml ; 0.0000247 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -0.45
Solubility : 122.0 mg/ml ; 0.359 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.63

Safety of [ 32854-09-4 ]

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 [ 32854-09-4 ]

* 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 [ 32854-09-4 ]

[ 32854-09-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 32854-09-4 ]
  • [ 141871-02-5 ]
  • C34H46N4O10S2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate; triethylamine; In dichloromethane;Inert atmosphere; A solution of 7a (177 mg, 1.17 mmol), pyBOP (582 mg,1.17 mmol), and Et3N (179 mL, 1.28 mmol) in DCM (5 mL) was stirred for 15 min to which was added L-cystine dimethyl ester dihydrochloride (200 mg, 0.586 mmol). The mixture was stirred overnight under an inert atmosphere. The mixture was concentrated under vacuum, and taken up in EtOAc (10 mL). Theo rganic layer was was hed with H2O (10mL), NaHCO3 (10 mL), brine (10 mL), dried over MgSO4, filtered, and concentratedunder vacuum. The product was purified using column chromatography with EtOAc-petroleum eluent, which afforded the title compound as awhite amorphous solid (300 mg, 35% yield). H (400MHz, CDCl3) 7.70 (d,J7.6, 1H), 7.45 (td,J7.7, 1.6,1H), 7.40 -7.07 (m, 4H), 5.02 (s, 1H), 3.76 (s, 3H), 3.29 (m,2H), 3.19 (s, 3H), 1.33 (s, 9H). C (100MHz, CDCl3) 170.5, 141.4,131.7, 129.5, 128.1, 127.3, 80.8, 52.8, 51.9, 40.5, 29.7, 28.2. HRMS (ESI) m/z757.2507; calcd for C34H46N4O10S2Na [MNa] 757.2548. nmax/cm13337, 2960, 1743, 1664, 1152, 730
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