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CAS 68755-36-2 3-(2-Bromo-4-(trifluoromethyl)phenyl)propanoic acid molecular structure lightbox
CAS RN: 68755-36-2

3-(2-Bromo-4-(trifluoromethyl)phenyl)propanoic acid

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251210 100mg / 250mg / 1g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: SSC-178436
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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 68755-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

68755-36-2 / 3-[2-bromo-4-(trifluoromethyl)phenyl]propanoic acid

Standard CAS: 68755-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
68755-36-2
Multi CAS
No
Molecular Formula
BC10H8O2Rf3
Molecular Weight
297.070000
Exact Mass
295.965980
InChI
InChI=1S/C10H8BrF3O2/c11-8-5-7(10(12,13)14)3-1-6(8)2-4-9(15)16/h1,3,5H,2,4H2,(H,15,16)
InChIKey
VLXQANRLIUVBKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.1
TPSA
37.3

LogP / Solubility

WLOGP
3.49
MLOGP
3.08
XLogP3
3.3
Consensus LogP
3.29
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.84
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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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