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CAS 536718-30-6 2-(Trifluoromethyl)furan-3-carboxylic acid molecular structure lightbox
CAS RN: 536718-30-6

2-(Trifluoromethyl)furan-3-carboxylic acid

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250202 1g In stock Shanghai Inquiry
Batchno.20260422 250mg In stock Shanghai Inquiry
Batchno.20250429 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS536718-30-6
  • Purity/Analytical Methods: >99.0%
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536718-30-6 / 2-(trifluoromethyl)furan-3-carboxylic acid

Standard CAS: 536718-30-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
536718-30-6
Multi CAS
No
Molecular Formula
C6F3H3O3
Molecular Weight
180.080000
Exact Mass
180.003428
InChI
InChI=1S/C6H3F3O3/c7-6(8,9)4-3(5(10)11)1-2-12-4/h1-2H,(H,10,11)
InChIKey
HYIKIZXFYAKIPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
30.67
TPSA
50.44

LogP / Solubility

WLOGP
2
MLOGP
1.75
XLogP3
1.4
Consensus LogP
1.72
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.4

Drug-likeness / Medicinal Chemistry

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

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