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CAS 174744-18-4 ALPHA-TRIFLUOROMETHYL-BETA-BUTYROLACTONE molecular structure lightbox
CAS RN: 174744-18-4

ALPHA-TRIFLUOROMETHYL-BETA-BUTYROLACTONE

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4 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251005 100mg In stock Inquiry
Batchno.20260221 1g Out of stock Inquiry
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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250918 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS174744-18-4
  • Purity/Analytical Methods: >99.0%
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174744-18-4 / 3-(trifluoromethyl)oxolan-2-one

Standard CAS: 174744-18-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
174744-18-4
Multi CAS
No
Molecular Formula
C5H5F3O2
Molecular Weight
154.090000
Exact Mass
154.024164
SMILES
C1COC(=O)C1C(F)(F)F
InChI
InChI=1S/C5H5F3O2/c6-5(7,8)3-1-2-10-4(3)9/h3H,1-2H2
InChIKey
QNGJRLKMHRKJJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.8
H-bond acceptors
2
Molar refractivity
25.12
TPSA
26.3

LogP / Solubility

WLOGP
1.11
MLOGP
0.97
XLogP3
1.3
Consensus LogP
1.13
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.63
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
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)
-2.87

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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