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[ CAS No. 16754-80-6 ] {[proInfo.proName]}

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Chemical Structure| 16754-80-6
Chemical Structure| 16754-80-6
Structure of 16754-80-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16754-80-6 ]

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Product Details of [ 16754-80-6 ]

CAS No. :16754-80-6 MDL No. :MFCD03425528
Formula : C11H12ClN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :BFDDOTZWMOKUCD-KCGFPETGSA-N
M.W : 285.68 Pubchem ID :512127
Synonyms :
Chemical Name :(2R,3R,4S,5R)-2-(4-Chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Calculated chemistry of [ 16754-80-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.45
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 65.48
TPSA : 100.63 ?2

Pharmacokinetics

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) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 0.21
Log Po/w (WLOGP) : -0.63
Log Po/w (MLOGP) : -0.99
Log Po/w (SILICOS-IT) : -0.51
Consensus Log Po/w : -0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 3.12 mg/ml ; 0.0109 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 3.75 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.93
Solubility : 33.4 mg/ml ; 0.117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.57

Safety of [ 16754-80-6 ]

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 [ 16754-80-6 ]

* 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 [ 16754-80-6 ]

[ 16754-80-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 16754-80-6 ]
  • [ 376584-63-3 ]
  • [ 1172127-62-6 ]
YieldReaction ConditionsOperation in experiment
64% With sodium carbonate;palladium diacetate; In water; acetonitrile; at 100℃; for 5h; To an argon purged mixture of free riboside 4 (100 mg, 0.35 mM), IH- pyrazole-5-boronic acid (47 mg, 0.42 mM), Na2(COs)2 (111 mg, 1.06 mM) is added a pre-prepared solution of Pd(OAc)2 (4 mg, 0.018 mM) and TPPTS (25 <n="82"/>mg, 0.044 niM) in water/CH3CN (2:1, 3 mL). The reaction mixture is stirred at 100°C for 5 h. After cooling the mixture is neutralized by the addition of aqueous HCl (3M sol.) and purified by reverse phase chromatography affording product 3q (71 mg, 64percent) as amorphous glassy solid. Compound is lyophylized. 1H NMR (600 MHz, DMSO-J6): 3.56 (ddd, IH, Jgem= 11.9, J5-b,oH= 5.7, J5-M'= 4.0, H-5'b); 3.63 (ddd, IH, Jgem= 11.9, J5-a,oH= 5.1, J5-^4-= 4.0, H-5'a); 3.93 (td, IH, J4<,5.= 4.0, J4-,3-= 3.4, H-4'); 4.13 (ddd, IH, J3-,2-= 5.1, J3,0H= 4.9, J3- A-= 3.4, H-3'); 4.45 (td, IK, Jtau,v= JT1OH= 6.2, J2-,3- = 5.1, H-2'); 5.11 (dd, lH, J0H,5- = 5.7, 5.1, OH-5'); 5.19 (d, IH, Joty- 4.9, OH-3') 5.39 (d, IH, JOu,r= 6.2, OHT); 6.24 (d, IH, Jva>= 6.2, H-I '); 7.07 (s, IH, H-4-pyrazolyl); 7.21 (d, IH, J5>6 = 3.5, H-5); 7.86 (d, IH, J6,5 = 3.5, H-6); 7.93 (s, IH, H-3-pyrazolyl); 8.79 (s, IH, H-2); 13.40 (s, IH5 NH). 13C NMR (151 MHz, DMSO-J6): 61.83 (CH2-5'); 70.84 (CH-3'); 74.23 (CH-2'); 85.35 (CH-4'); 86.87 (CH-I '); 102.79 (CH-5); 105.17 (CH-4-pyrazolyl); 114.28 (C-4a); 127.58 (CH-6); 130.02 (CH-3- pyrazolyl); 150.70 (C-5-pyrazolyl); 150.92 (C-4); 151.15 (CH-2); 152.10 (C- 7a);. MS FAB, mlz (rel. percent): 318 (100)[M+H]. HR MS (FAB): calcd for C14H16N5O4 [M+H] 318.1202, found 318.1200. Anal. Calcd for C14H15N5O4-H2O: C, 50.15; H, 5.11; N, 20.89. Found: C, 50.04; H, 4.92; N, 20.55.
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