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CAS 1235512-21-6 [3-(2-Ethylhexyl)-2-thienyl]tributylstannane molecular structure lightbox
CAS RN: 1235512-21-6

[3-(2-Ethylhexyl)-2-thienyl]tributylstannane

  • Product code: SSC-027300
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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 1235512-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1235512-21-6 / tributyl-[3-(2-ethylhexyl)thiophen-2-yl]stannane

Standard CAS: 1235512-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1235512-21-6
Multi CAS
No
Molecular Formula
C24H46SSn
Molecular Weight
485.400000
Exact Mass
486.234225
SMILES
CCCCC(CC)CC1=C(SC=C1)[Sn](CCCC)(CCCC)CCCC
InChI
InChI=1S/C12H19S.3C4H9.Sn/c1-3-5-6-11(4-2)9-12-7-8-13-10-12;3*1-3-4-2;/h7-8,11H,3-6,9H2,1-2H3;3*1,3-4H2,2H3;
InChIKey
IVEZAXBOQRGWCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.83
Rotatable bonds
16
H-bond acceptors
1
Molar refractivity
125.86
TPSA
28.2000

LogP / Solubility

WLOGP
8.56
MLOGP
7.57
XLogP3
8.56
Consensus LogP
8.23
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-9.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.84
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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