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CAS 467442-12-2 T-butyl 4-formyl-3,5-difluorobenzoate molecular structure lightbox
CAS RN: 467442-12-2

T-butyl 4-formyl-3,5-difluorobenzoate

  • Product code: SSC-153977
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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: ＞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 467442-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

467442-12-2 / tert-butyl 3,5-difluoro-4-formylbenzoate

Standard CAS: 467442-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
467442-12-2
Multi CAS
No
Molecular Formula
C12F2H12O3
Molecular Weight
242.220000
Exact Mass
242.075451
InChI
InChI=1S/C12H12F2O3/c1-12(2,3)17-11(16)7-4-9(13)8(6-15)10(14)5-7/h4-6H,1-3H3
InChIKey
AZIZOEBUVZHPOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
56.91
TPSA
43.37

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.4
Consensus LogP
2.51
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly 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)
-2.26

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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