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CAS 6975-13-9 Nsc22077 molecular structure lightbox
CAS RN: 6975-13-9

Nsc22077

  • Product code: SSC-179500
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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 6975-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

6975-13-9 / ethyl 4,4,4-trifluoro-3-methylbutanoate

Standard CAS: 6975-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6975-13-9
Multi CAS
No
Molecular Formula
C7F3H11O2
Molecular Weight
184.160000
Exact Mass
184.071114
InChI
InChI=1S/C7H11F3O2/c1-3-12-6(11)4-5(2)7(8,9)10/h5H,3-4H2,1-2H3
InChIKey
SRVTXLPAWBTQSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.86
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
36.47
TPSA
26.3

LogP / Solubility

WLOGP
2.14
MLOGP
1.88
XLogP3
2.3
Consensus LogP
2.11
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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