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CAS 148579-93-5 4-ForMyl-2-nitrophenyl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate molecular structure lightbox
CAS RN: 148579-93-5

4-ForMyl-2-nitrophenyl β-D-Glucopyranosiduronic Acid Methyl Ester 2,3,4-Triacetate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250214 100mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-058833
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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: 0.1g
  • Available purity: ＞97%
  • 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 148579-93-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞97% 0 Out of Stock Beijing Inquiry

148579-93-5 / methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-nitrophenoxy)oxane-2-carboxylate

Standard CAS: 148579-93-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148579-93-5
Multi CAS
No
Molecular Formula
C20H21NO13
Molecular Weight
483.400000
Exact Mass
483.101290
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC2=C(C=C(C=C2)C=O)[N+](=O)[O-])C(=O)OC)OC(=O)C
InChI
InChI=1S/C20H21NO13/c1-9(23)30-15-16(31-10(2)24)18(32-11(3)25)20(34-17(15)19(26)29-4)33-14-6-5-12(8-22)7-13(14)21(27)28/h5-8,15-18,20H,1-4H3/t15-,16-,17-,18+,20+/m0/s1
InChIKey
MHAQOFAFDHVKQE-KVIJGQROSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
13
Molar refractivity
106.45
TPSA
183.87

LogP / Solubility

WLOGP
0.48
MLOGP
0.46
XLogP3
0.8
Consensus LogP
0.58
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.87
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-5.33

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

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