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CAS 50998-13-5 N-Acetylneuraminic acid methyl ester molecular structure lightbox
CAS RN: 50998-13-5

N-Acetylneuraminic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250704 100mg / 500mg / 1g Out of stock 30 business days Inquiry
  • Product code: starshine_CAS50998-13-5
  • Purity/Analytical Methods: >99.0%
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50998-13-5 / methyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate

Standard CAS: 50998-13-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50998-13-5
Multi CAS
Yes
Molecular Formula
C12H21NO9
Molecular Weight
323.300000
Exact Mass
323.121631
InChI
InChI=1S/C12H21NO9/c1-5(15)13-8-6(16)3-12(20,11(19)21-2)22-10(8)9(18)7(17)4-14/h6-10,14,16-18,20H,3-4H2,1-2H3,(H,13,15)
InChIKey
BKZQMWNJESHHSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
6
Molar refractivity
69.17
TPSA
165.78

LogP / Solubility

WLOGP
-3.78
MLOGP
-3.31
XLogP3
-3.1
Consensus LogP
-3.4
Log S (ESOL)
0.87
Class (ESOL)
Highly soluble
Log S (Ali)
0.52
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.78
Class (SILICOS-IT)
Highly 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)
-7.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
5.5

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