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CAS 77481-82-4 N-Benzylquinidinium Chloride [Chiral Phase-Transfer Catalyst] molecular structure lightbox
CAS RN: 77481-82-4

N-Benzylquinidinium Chloride [Chiral Phase-Transfer Catalyst]

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251204 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-187051
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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: 5g
  • 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 77481-82-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

77481-82-4 / (1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol chloride

Standard CAS: 77481-82-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
77481-82-4
Multi CAS
Yes
Molecular Formula
C27H31CLN2O2
Molecular Weight
451.000000
Exact Mass
450.207406
InChI
InChI=1S/C27H31N2O2.ClH/c1-3-20-18-29(17-19-7-5-4-6-8-19)14-12-21(20)15-26(29)27(30)23-11-13-28-25-10-9-22(31-2)16-24(23)25;/h3-11,13,16,20-21,26-27,30H,1,12,14-15,17-18H2,2H3;1H/q+1;/p-1
InChIKey
JYDIJFKNXHPWBJ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
123.59
TPSA
42.35

LogP / Solubility

WLOGP
1.89
MLOGP
1.7
XLogP3
1.89
Consensus LogP
1.83
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.13

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
8.5

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