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CAS 26468-13-3 1-(2-Hydroxyethyl)lepidiniuM BroMide molecular structure lightbox
CAS RN: 26468-13-3

1-(2-Hydroxyethyl)lepidiniuM BroMide

  • Product code: SSC-124260
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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: 0.25g
  • 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 26468-13-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

26468-13-3 / 2-(4-methylquinolin-1-ium-1-yl)ethanol bromide

Standard CAS: 26468-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26468-13-3
Multi CAS
No
Molecular Formula
C12H14BrNO
Molecular Weight
268.150000
Exact Mass
267.025880
SMILES
CC1=CC=[N+](C2=CC=CC=C12)CCO.[Br-]
InChI
InChI=1S/C12H14NO.BrH/c1-10-6-7-13(8-9-14)12-5-3-2-4-11(10)12;/h2-7,14H,8-9H2,1H3;1H/q+1;/p-1
InChIKey
KYKKLHZRZRYVRC-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.97
TPSA
24.11

LogP / Solubility

WLOGP
-1.57
MLOGP
-1.37
XLogP3
-1.57
Consensus LogP
-1.5
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.63
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.34
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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