![CAS 1404453-68-4 “3-[[2-(4-Chlorophenyl)-2-cyclopentyl-2-hydroxyacetyl]oxy]-1,1-diMethylpyrrolidiniuM BroMide” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1404453-68-4.gif)
CAS RN: 1404453-68-4
“3-[[2-(4-Chlorophenyl)-2-cyclopentyl-2-hydroxyacetyl]oxy]-1,1-diMethylpyrrolidiniuM BroMide”
- Product code: SSC-051078
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: ≥95%
- 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 | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1404453-68-4 / (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-(4-chlorophenyl)-2-cyclopentyl-2-hydroxyacetate bromide
Basic Information
CAS
1404453-68-4
Multi CAS
No
Molecular Formula
C19H27BrClNO3
Molecular Weight
432.800000
Exact Mass
431.086280
SMILES
C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=C(C=C3)Cl)O)C.[Br-]
InChI
InChI=1S/C19H27ClNO3.BrH/c1-21(2)12-11-17(13-21)24-18(22)19(23,14-5-3-4-6-14)15-7-9-16(20)10-8-15;/h7-10,14,17,23H,3-6,11-13H2,1-2H3;1H/q+1;/p-1
InChIKey
DCPQHGSMOUUQST-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
93.65
TPSA
46.53
LogP / Solubility
WLOGP
0.11
MLOGP
0.13
XLogP3
0.11
Consensus LogP
0.12
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28
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
3.5
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