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CAS 20372-66-1 RARECHEM AL BF 0314 molecular structure lightbox
CAS RN: 20372-66-1

RARECHEM AL BF 0314

  • Product code: SSC-095912
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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: 25g
  • 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 20372-66-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shanghai Inquiry

20372-66-1 / methyl 2,4,5-trifluorobenzoate

Standard CAS: 20372-66-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20372-66-1
Multi CAS
No
Molecular Formula
C8H5F3O2
Molecular Weight
190.120000
Exact Mass
190.024164
SMILES
COC(=O)C1=CC(=C(C=C1F)F)F
InChI
InChI=1S/C8H5F3O2/c1-13-8(12)4-2-6(10)7(11)3-5(4)9/h2-3H,1H3
InChIKey
WHJMGBFVYCLTFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
37.66
TPSA
26.3

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
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)
-2.54

Drug-likeness / Medicinal Chemistry

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

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