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CAS 1994-18-9 1,3-Pentanedione, 4,4,5,5,5-pentafluoro-1-(2-thienyl)- molecular structure lightbox
CAS RN: 1994-18-9

1,3-Pentanedione, 4,4,5,5,5-pentafluoro-1-(2-thienyl)-

  • Product code: SSC-093892
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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 1994-18-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1994-18-9 / 4,4,5,5,5-pentafluoro-1-thiophen-2-ylpentane-1,3-dione

Standard CAS: 1994-18-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1994-18-9
Multi CAS
No
Molecular Formula
C9H5F5O2S
Molecular Weight
272.190000
Exact Mass
271.993041
SMILES
C1=CSC(=C1)C(=O)CC(=O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C9H5F5O2S/c10-8(11,9(12,13)14)7(16)4-5(15)6-2-1-3-17-6/h1-3H,4H2
InChIKey
UOXHEBGXSSPVQE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
49.28
TPSA
34.14

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.3
Consensus LogP
3.04
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly 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)
-2.19

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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