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CAS 613244-81-8 phenyl 4,6-O-benzylidene-2-deoxy-1-thio-2-(2,2,2-trichloroethoxycarbonylamino)-β-D-glucopyranoside molecular structure lightbox
CAS RN: 613244-81-8

phenyl 4,6-O-benzylidene-2-deoxy-1-thio-2-(2,2,2-trichloroethoxycarbonylamino)-β-D-glucopyranoside

  • Product code: SSC-170162
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 613244-81-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

613244-81-8 / 2,2,2-trichloroethyl N-(8-hydroxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)carbamate

Standard CAS: 613244-81-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
613244-81-8
Multi CAS
No
Molecular Formula
C22H22CL3NO6S
Molecular Weight
534.800000
Exact Mass
533.023342
InChI
InChI=1S/C22H22Cl3NO6S/c23-22(24,25)12-30-21(28)26-16-17(27)18-15(31-20(16)33-14-9-5-2-6-10-14)11-29-19(32-18)13-7-3-1-4-8-13/h1-10,15-20,27H,11-12H2,(H,26,28)
InChIKey
PRWOAOSQWVRAIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
125.54
TPSA
86.25

LogP / Solubility

WLOGP
4.44
MLOGP
3.95
XLogP3
4.5
Consensus LogP
4.3
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.42
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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