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CAS 1439900-08-9 2,2-Dimethyl-3-[2-(trifluoromethyl)phenyl]propanoic acid molecular structure lightbox
CAS RN: 1439900-08-9

2,2-Dimethyl-3-[2-(trifluoromethyl)phenyl]propanoic acid

  • Product code: SSC-055238
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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 1439900-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1439900-08-9 / 2,2-dimethyl-3-[2-(trifluoromethyl)phenyl]propanoic acid

Standard CAS: 1439900-08-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1439900-08-9
Multi CAS
No
Molecular Formula
C12H13F3O2
Molecular Weight
246.220000
Exact Mass
246.086764
SMILES
CC(C)(CC1=CC=CC=C1C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H13F3O2/c1-11(2,10(16)17)7-8-5-3-4-6-9(8)12(13,14)15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
BTNAJJCQPRTWGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.56
TPSA
37.3

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.5
Consensus LogP
3.27
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-1.84

Drug-likeness / Medicinal Chemistry

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

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