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CAS 109581-83-1 N-ACETYL-1-CHLORO-3,4,6-TRI-O-ACETYL-GALACTOSAMINIDE molecular structure lightbox
CAS RN: 109581-83-1

N-ACETYL-1-CHLORO-3,4,6-TRI-O-ACETYL-GALACTOSAMINIDE

  • Product code: SSC-010944
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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 109581-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

109581-83-1 / (5-acetamido-3,4-diacetyloxy-6-chloro-2-hydroxy-6-oxohexyl) acetate

C14H20ClNO8 | SCHEMBL25986398 | [(2R,3R,4R,5R)-5-acetamido-3,4-diacetoxy-6-chloro-tetrahydropyran-2-yl]methyl acetate

Standard CAS: 109581-83-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
109581-83-1
Multi CAS
Yes
Molecular Formula
C14H20ClNO9
Molecular Weight
381.760000
Exact Mass
381.082659
SMILES
CC(=O)NC(C(C(C(COC(=O)C)O)OC(=O)C)OC(=O)C)C(=O)Cl
InChI
InChI=1S/C14H20ClNO9/c1-6(17)16-11(14(15)22)13(25-9(4)20)12(24-8(3)19)10(21)5-23-7(2)18/h10-13,21H,5H2,1-4H3,(H,16,17)
InChIKey
LFXGKUQLZJSIPA-UHFFFAOYSA-N
Synonyms
C14H20ClNO8 SCHEMBL25986398 [(2R,3R,4R,5R)-5-acetamido-3,4-diacetoxy-6-chloro-tetrahydropyran-2-yl]methyl acetate

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.64
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
82.21
TPSA
145.3

LogP / Solubility

WLOGP
-0.96
MLOGP
-0.82
XLogP3
-0.7
Consensus LogP
-0.83
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
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)
-5.73

Drug-likeness / Medicinal Chemistry

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

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