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CAS 144789-75-3 4-(TRIFLUOROMETHYL)PHENYLGLYCINE molecular structure lightbox
CAS RN: 144789-75-3

4-(TRIFLUOROMETHYL)PHENYLGLYCINE

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Batchno.20260209 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS144789-75-3
  • Purity/Analytical Methods: >99.0%
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144789-75-3 / (2S)-2-amino-2-[4-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 144789-75-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
144789-75-3
Multi CAS
No
Molecular Formula
C9H8F3NO2
Molecular Weight
219.160000
Exact Mass
219.050713
SMILES
C1=CC(=CC=C1[C@@H](C(=O)O)N)C(F)(F)F
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1
InChIKey
FANMQHUKZBBELZ-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.01
TPSA
63.32

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
-0.8
Consensus LogP
0.86
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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