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CAS 84380-10-9 4,7,8,9-Tetra-O-acetyl-N-acetylneuraminic Acid Methyl Ester molecular structure lightbox
CAS RN: 84380-10-9

4,7,8,9-Tetra-O-acetyl-N-acetylneuraminic Acid Methyl Ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250419 200mg In stock Shanghai Inquiry
  • Product code: ICTA1822
  • Purity/Analytical Methods: >90.0%(HPLC)
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84380-10-9 / methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

Standard CAS: 84380-10-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84380-10-9
Multi CAS
Yes
Molecular Formula
C20H29NO13
Molecular Weight
491.400000
Exact Mass
491.163890
InChI
InChI=1S/C20H29NO13/c1-9(22)21-16-14(31-11(3)24)7-20(28,19(27)29-6)34-18(16)17(33-13(5)26)15(32-12(4)25)8-30-10(2)23/h14-18,28H,7-8H2,1-6H3,(H,21,22)/t14-,15+,16+,17+,18+,20-/m0/s1
InChIKey
CAKDMYCBPKFKCV-DCDDNHAVSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.7
Rotatable bonds
9
H-bond acceptors
13
H-bond donors
2
Molar refractivity
107.36
TPSA
190.06

LogP / Solubility

WLOGP
-1.5
MLOGP
-1.29
XLogP3
-0.3
Consensus LogP
-1.03
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-6.78

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
5.5

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