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CAS 191606-78-7 1-Methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole molecular structure lightbox
CAS RN: 191606-78-7

1-Methyl-5-(tributylstannyl)-3-(trifluoromethyl)-1H-pyrazole

  • Product code: SSC-089737
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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 191606-78-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

191606-78-7 / tributyl-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]stannane

Standard CAS: 191606-78-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191606-78-7
Multi CAS
No
Molecular Formula
C17H31F3N2Sn
Molecular Weight
439.100000
Exact Mass
440.146136
SMILES
CCCC[Sn](CCCC)(CCCC)C1=CC(=NN1C)C(F)(F)F
InChI
InChI=1S/C5H4F3N2.3C4H9.Sn/c1-10-3-2-4(9-10)5(6,7)8;3*1-3-4-2;/h2H,1H3;3*1,3-4H2,2H3;
InChIKey
KZKSCFOBDCKLCL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.82
Rotatable bonds
10
H-bond acceptors
2
Molar refractivity
92.74
TPSA
17.82

LogP / Solubility

WLOGP
5.5
MLOGP
4.86
XLogP3
5.5
Consensus LogP
5.29
Log S (ESOL)
-5.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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