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CAS 101311-12-0 (1S,2S,4S,5S)-2-((R)-Hydroxy(Quinolin-4-Yl)Methyl)-1-(4-(Trifluoromethyl)Benzyl)-5-Vinylquinuclidin-1-Ium Bromide(WXC02411) molecular structure lightbox
CAS RN: 101311-12-0

(1S,2S,4S,5S)-2-((R)-Hydroxy(Quinolin-4-Yl)Methyl)-1-(4-(Trifluoromethyl)Benzyl)-5-Vinylquinuclidin-1-Ium Bromide(WXC02411)

  • Product code: SSC-002162
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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: ≥95%
  • 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 101311-12-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

101311-12-0 / (R)-[(1S,2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol bromide

(1S,2S,4S,5R)-2-((R)-Hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinylquinuclidin-1-ium bromide | (1S,2S,4S,5R)-2-[(R)-Hydroxy(quinolin-4-yl)methyl]-1-[4-(trifluoromethyl)benzyl]-5-vinylquinuclidin-1-ium Bromide | MFCD30342222

Standard CAS: 101311-12-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101311-12-0
Multi CAS
Yes
Molecular Formula
C27H28BrF3N2O
Molecular Weight
533.400000
Exact Mass
532.133710
SMILES
C=C[C@H]1C[N@@+]2(CC[C@H]1C[C@H]2[C@@H](C3=CC=NC4=CC=CC=C34)O)CC5=CC=C(C=C5)C(F)(F)F.[Br-]
InChI
InChI=1S/C27H28F3N2O.BrH/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24;/h2-11,13,19-20,25-26,33H,1,12,14-17H2;1H/q+1;/p-1/t19-,20-,25-,26+,32+;/m0./s1
InChIKey
LOCWWLLFHKDFLF-DBFYQPEVSA-M
Synonyms
(1S,2S,4S,5R)-2-((R)-Hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinylquinuclidin-1-ium bromide (1S,2S,4S,5R)-2-[(R)-Hydroxy(quinolin-4-yl)methyl]-1-[4-(trifluoromethyl)benzyl]-5-vinylquinuclidin-1-ium Bromide MFCD30342222 SY517863 (1S,2S,4S,5R)-2-((R)-Hydroxy(quinolin-4-yl)methyl)-1-(4-(trifluoromethyl)benzyl)-5-vinylquinuclidin-1-iumbromide

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
122.04
TPSA
33.12

LogP / Solubility

WLOGP
2.9
MLOGP
2.59
XLogP3
2.9
Consensus LogP
2.8
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.14
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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