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CAS 129541-41-9 5-Bromo-4-chloro-3-indolyl β-D-Glucuronide Sodium Salt [for Biochemical Research] molecular structure lightbox
CAS RN: 129541-41-9

5-Bromo-4-chloro-3-indolyl β-D-Glucuronide Sodium Salt [for Biochemical Research]

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250117 100mg In stock Shanghai Inquiry
Batchno.20250420 10mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong, Chongqing Inquiry
Batchno.20260126 1g In stock Shanghai Inquiry
Batchno.20250719 250mg In stock Shanghai, Shenzhen Inquiry
  • Product code: SSC-036506
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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: ≥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 129541-41-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Beijing Inquiry

129541-41-9 / sodium (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Standard CAS: 129541-41-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129541-41-9
Multi CAS
No
Molecular Formula
C14H12BrClNNaO7
Molecular Weight
444.590000
Exact Mass
442.938340
SMILES
C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)Cl)Br.[Na+]
InChI
InChI=1S/C14H13BrClNO7.Na/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22;/h1-3,9-12,14,17-20H,(H,21,22);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
IBLSVGDGSKUDCT-CYRSAHDMSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
4
Molar refractivity
83.33
TPSA
135.07

LogP / Solubility

WLOGP
-3.48
MLOGP
-3.03
XLogP3
-3.48
Consensus LogP
-3.33
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.02
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.9

Drug-likeness / Medicinal Chemistry

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

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