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CAS 1082267-60-4 (2-Trifluoromethyl-thiazol-4-yl)-acetic acid molecular structure lightbox
CAS RN: 1082267-60-4

(2-Trifluoromethyl-thiazol-4-yl)-acetic acid

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1 package records0 with current stock1 grade group
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Batchno.20260421 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1082267-60-4
  • Purity/Analytical Methods: >99.0%
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1082267-60-4 / 2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]acetic acid

2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]acetic acid | 2-(2-(Trifluoromethyl)-1,3-thiazol-4-yl)acetic acid | RefChem:453197

Standard CAS: 1082267-60-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1082267-60-4
Multi CAS
No
Molecular Formula
C6H4F3NO2S
Molecular Weight
211.160000
Exact Mass
210.991484
SMILES
C1=C(N=C(S1)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C6H4F3NO2S/c7-6(8,9)5-10-3(2-13-5)1-4(11)12/h2H,1H2,(H,11,12)
InChIKey
PVNODMDGRUQZKO-UHFFFAOYSA-N
Synonyms
2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]acetic acid 2-(2-(Trifluoromethyl)-1,3-thiazol-4-yl)acetic acid RefChem:453197 961-447-3 2-(2-(Trifluoromethyl)thiazol-4-yl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.46
TPSA
50.19

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.4
Consensus LogP
1.59
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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