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CAS 872100-81-7 (2S,3S,4S,5S,6R)-2-(2-azidoethoxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diyl dibenzoate molecular structure lightbox
CAS RN: 872100-81-7

(2S,3S,4S,5S,6R)-2-(2-azidoethoxy)-4-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3,5-diyl dibenzoate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251022 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS872100-81-7
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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 872100-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Shenzhen Inquiry

872100-81-7 / [(2R,3S,4S,5S,6S)-6-(2-azidoethoxy)-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate

Standard CAS: 872100-81-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
872100-81-7
Multi CAS
Yes
Molecular Formula
C22H23N3O8
Molecular Weight
457.400000
Exact Mass
457.148515
InChI
InChI=1S/C22H23N3O8/c23-25-24-11-12-30-22-19(33-21(29)15-9-5-2-6-10-15)17(27)18(16(13-26)31-22)32-20(28)14-7-3-1-4-8-14/h1-10,16-19,22,26-27H,11-13H2/t16-,17+,18-,19+,22+/m1/s1
InChIKey
ASBLTSYYFYGWPJ-CMXRIWHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
113.01
TPSA
160.28

LogP / Solubility

WLOGP
1.84
MLOGP
1.65
XLogP3
2.8
Consensus LogP
2.1
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.2

Drug-likeness / Medicinal Chemistry

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

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