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CAS 228107-82-2 3,5-BIS(TRIFLUOROMETHYL)MANDELIC ACID molecular structure lightbox
CAS RN: 228107-82-2

3,5-BIS(TRIFLUOROMETHYL)MANDELIC ACID

  • Product code: SSC-111042
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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 228107-82-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

228107-82-2 / 2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid

Standard CAS: 228107-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
228107-82-2
Multi CAS
No
Molecular Formula
C10H6F6O3
Molecular Weight
288.140000
Exact Mass
288.022113
SMILES
C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)C(C(=O)O)O
InChI
InChI=1S/C10H6F6O3/c11-9(12,13)5-1-4(7(17)8(18)19)2-6(3-5)10(14,15)16/h1-3,7,17H,(H,18,19)
InChIKey
ZVACZNUZAKRYHT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
49.04
TPSA
57.53

LogP / Solubility

WLOGP
2.84
MLOGP
2.51
XLogP3
2.6
Consensus LogP
2.65
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
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)
-2.46

Drug-likeness / Medicinal Chemistry

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

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