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CAS 869848-87-3 2,3,4-Tri-O-acetyl-β-L-arabinopyranosyl 2,2,2-Trichloroacetimidate molecular structure lightbox
CAS RN: 869848-87-3

2,3,4-Tri-O-acetyl-β-L-arabinopyranosyl 2,2,2-Trichloroacetimidate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260520 1mg Out of stock 15 business days Inquiry
  • Product code: ICTT2695
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869848-87-3 / [(3S,4R,5R,6R)-4,5-diacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate

Standard CAS: 869848-87-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
869848-87-3
Multi CAS
Yes
Molecular Formula
C13H16CL3NO8
Molecular Weight
420.600000
Exact Mass
418.994150
InChI
InChI=1S/C13H16Cl3NO8/c1-5(18)22-8-4-21-11(25-12(17)13(14,15)16)10(24-7(3)20)9(8)23-6(2)19/h8-11,17H,4H2,1-3H3/t8-,9+,10+,11+/m0/s1
InChIKey
NAGHJYXWJQCCPK-LNFKQOIKSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
85.5
TPSA
121.21

LogP / Solubility

WLOGP
1.5
MLOGP
1.35
XLogP3
1.7
Consensus LogP
1.52
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.09
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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