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CAS 22027-52-7 METHYL 4-TRIFLUOROMETHYLBENZOYLACETATE molecular structure lightbox
CAS RN: 22027-52-7

METHYL 4-TRIFLUOROMETHYLBENZOYLACETATE

  • Product code: SSC-105954
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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 22027-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

22027-52-7 / methyl 4-(3-methoxy-3-oxopropanoyl)benzoate

Standard CAS: 22027-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22027-52-7
Multi CAS
No
Molecular Formula
C12H12O5
Molecular Weight
236.220000
Exact Mass
236.068473
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C12H12O5/c1-16-11(14)7-10(13)8-3-5-9(6-4-8)12(15)17-2/h3-6H,7H2,1-2H3
InChIKey
PAGMDUGVIOXELP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
58.75
TPSA
69.67

LogP / Solubility

WLOGP
1.22
MLOGP
1.08
XLogP3
1.5
Consensus LogP
1.27
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
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)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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