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CAS 142831-80-9 D-Glucopyranose, 2,3,4,6-tetraacetate 1-(2,2,2-trichloroethanimidate) molecular structure lightbox
CAS RN: 142831-80-9

D-Glucopyranose, 2,3,4,6-tetraacetate 1-(2,2,2-trichloroethanimidate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251104 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS142831-80-9
  • Purity/Analytical Methods: >99.0%
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142831-80-9 / [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate

Standard CAS: 142831-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142831-80-9
Multi CAS
No
Molecular Formula
C16H20Cl3NO10
Molecular Weight
492.700000
Exact Mass
491.015279
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=N)C(Cl)(Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C16H20Cl3NO10/c1-6(21)25-5-10-11(26-7(2)22)12(27-8(3)23)13(28-9(4)24)14(29-10)30-15(20)16(17,18)19/h10-14,20H,5H2,1-4H3/t10-,11-,12+,13-,14?/m1/s1
InChIKey
IBUZGVQIKARDAF-RQICVUQASA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.69
Rotatable bonds
6
H-bond acceptors
11
H-bond donors
1
Molar refractivity
101.06
TPSA
147.51

LogP / Solubility

WLOGP
1.43
MLOGP
1.3
XLogP3
2.6
Consensus LogP
1.78
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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