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CAS 29636-94-0 1-(2-Hydroxyethyl)-2,3,3-trimethyl-3H-indol-1-ium bromide molecular structure lightbox
CAS RN: 29636-94-0

1-(2-Hydroxyethyl)-2,3,3-trimethyl-3H-indol-1-ium bromide

  • Product code: SSC-132662
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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: ＞97%
  • 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 29636-94-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

29636-94-0 / 2-(2,3,3-trimethylindol-1-ium-1-yl)ethanol bromide

Standard CAS: 29636-94-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29636-94-0
Multi CAS
No
Molecular Formula
BC13H18ORn
Molecular Weight
284.190000
Exact Mass
283.057180
InChI
InChI=1S/C13H18NO.BrH/c1-10-13(2,3)11-6-4-5-7-12(11)14(10)8-9-15;/h4-7,15H,8-9H2,1-3H3;1H/q+1;/p-1
InChIKey
ULAPWPPOVDTKHL-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.02
TPSA
23.24

LogP / Solubility

WLOGP
-0.92
MLOGP
-0.8
XLogP3
-0.92
Consensus LogP
-0.88
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.98
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-5.11

Drug-likeness / Medicinal Chemistry

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

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