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CAS 21085-72-3 Acetobromo-α-D-glucuronic Acid Methyl Ester molecular structure lightbox
CAS RN: 21085-72-3

Acetobromo-α-D-glucuronic Acid Methyl Ester

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250128 100g In stock Inquiry
Batchno.20260414 1g In stock Inquiry
Batchno.20260519 25g In stock Inquiry
Batchno.20251127 5g In stock Inquiry
  • Product code: SSC-100527
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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, 5g, 10g, 25g
  • Available purity: >98%
  • 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 21085-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 0 Out of Stock Shenzhen Inquiry
5g >98% 0 Out of Stock Shanghai Inquiry
10g >98% 0 Out of Stock Hong Kong Inquiry
25g >98% 0 Out of Stock Shanghai Inquiry

21085-72-3 / methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate

Standard CAS: 21085-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21085-72-3
Multi CAS
No
Molecular Formula
C13H17BrO9
Molecular Weight
397.170000
Exact Mass
396.005590
SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)C)Br)C(=O)OC)OC(=O)C
InChI
InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1
InChIKey
GWTNLHGTLIBHHZ-SVNGYHJRSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
9
Molar refractivity
76.27
TPSA
114.43

LogP / Solubility

WLOGP
0.07
MLOGP
0.09
XLogP3
0.6
Consensus LogP
0.25
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-5.09

Drug-likeness / Medicinal Chemistry

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

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