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CAS 1314406-50-2 4-[(Cyclopropylcarbonyl)aMino]-2-(trifluoroMethyl)benzoic Acid molecular structure lightbox
CAS RN: 1314406-50-2

4-[(Cyclopropylcarbonyl)aMino]-2-(trifluoroMethyl)benzoic Acid

  • Product code: SSC-038344
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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: 5g
  • 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 1314406-50-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1314406-50-2 / 4-(cyclopropanecarbonylamino)-2-(trifluoromethyl)benzoic acid

Standard CAS: 1314406-50-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314406-50-2
Multi CAS
No
Molecular Formula
C12H10F3NO3
Molecular Weight
273.210000
Exact Mass
273.061278
SMILES
C1CC1C(=O)NC2=CC(=C(C=C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C12H10F3NO3/c13-12(14,15)9-5-7(3-4-8(9)11(18)19)16-10(17)6-1-2-6/h3-6H,1-2H2,(H,16,17)(H,18,19)
InChIKey
HGWQOKPAHSOENL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
59.76
TPSA
66.4

LogP / Solubility

WLOGP
2.75
MLOGP
2.43
XLogP3
2
Consensus LogP
2.39
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

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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