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CAS 60126-29-6 2-METHYL-3-PROPYLBENZOTHIAZOLIUM IODIDE molecular structure lightbox
CAS RN: 60126-29-6

2-METHYL-3-PROPYLBENZOTHIAZOLIUM IODIDE

  • Product code: SSC-168696
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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 60126-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

60126-29-6 / 3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide

Standard CAS: 60126-29-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
60126-29-6
Multi CAS
Yes
Molecular Formula
C11H14InS
Molecular Weight
319.210000
Exact Mass
318.989170
InChI
InChI=1S/C11H14NS.HI/c1-3-8-12-9(2)13-11-7-5-4-6-10(11)12;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKey
UGRAXKCTCJHEGH-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
56.86
TPSA
3.88

LogP / Solubility

WLOGP
-0.15
MLOGP
-0.12
XLogP3
-0.15
Consensus LogP
-0.14
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-4.77

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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