![CAS 114162-64-0 5-Bromo-4-chloro-3-indolyl β-D-Glucuronide Cyclohexylammonium Salt [for Biochemical Research] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b3620-jpgcontextbwfzdgvyfhjvb3r8mzyxodn8aw1hz2uvanblz3xozjevadfhlzg5mjg5nzu1mtk3nzqvqjm2mjauanbnfdg2ywe2owy3mmeymgy4zda1njmzodnmntqzmjnlota4m2fjztflyjqxzdg0mdu4mju3mzk0mdk0zdqzy2fmntq.jpeg)
CAS RN: 114162-64-0
5-Bromo-4-chloro-3-indolyl β-D-Glucuronide Cyclohexylammonium Salt [for Biochemical Research]
Product Availability
Choose a grade to view its available package options.
9 package records7 with current stock4 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260430 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260612 | 25mg / 100mg / 500mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong, Chongqing, Hebei, Guangdong | Inquiry |
- Product code: SSC-014029
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >98% | 0 Out of Stock | Beijing | Inquiry |
114162-64-0 / (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;cyclohexanamine
5-Bromo-4-chloro-3-indolyl beta-D-glucuronide cyclohexylammonium salt | RefChem:119305 | .beta.-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1)
Basic Information
CAS
114162-64-0
Multi CAS
Yes
Molecular Formula
C20H26BrClN2O7
Molecular Weight
521.800000
Exact Mass
520.061190
SMILES
C1CCC(CC1)N.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
InChI
InChI=1S/C14H13BrClNO7.C6H13N/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;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10-,11+,12-,14+;/m0./s1
InChIKey
JXCKZXHCJOVIAV-CYRSAHDMSA-N
Synonyms
5-Bromo-4-chloro-3-indolyl beta-D-glucuronide cyclohexylammonium salt
RefChem:119305
.beta.-D-Glucopyranosiduronic acid, 5-bromo-4-chloro-1H-indol-3-yl,compd. with cyclohexanamine (1:1)
601-302-0
Cyclohexanamine (2S,3S,4S,5R,6S)-6-((5-bromo-4-chloro-1H-indol-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
9
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
6
Molar refractivity
117.01
TPSA
158.26
LogP / Solubility
WLOGP
2.13
MLOGP
1.92
XLogP3
2.13
Consensus LogP
2.06
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501
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