[email protected]
CAS 1408076-23-2 trifluoroacetic acid molecular structure lightbox
CAS RN: 1408076-23-2

trifluoroacetic acid

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260529 500mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1408076-23-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1408076-23-2 / 3-ethynylazetidin-3-ol;2,2,2-trifluoroacetic acid

Standard CAS: 1408076-23-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1408076-23-2
Multi CAS
No
Molecular Formula
C7H8F3NO3
Molecular Weight
211.140000
Exact Mass
211.045628
SMILES
C#CC1(CNC1)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C5H7NO.C2HF3O2/c1-2-5(7)3-6-4-5;3-2(4,5)1(6)7/h1,6-7H,3-4H2;(H,6,7)
InChIKey
PBJDPHQBGYPGRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
40.34
TPSA
69.56

LogP / Solubility

WLOGP
-0.41
MLOGP
-0.36
XLogP3
-0.41
Consensus LogP
-0.39
Log S (ESOL)
-0.89
Class (ESOL)
Very soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.69
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us