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CAS 2098497-09-5 (S,E)-Methyl 2-amino-4-(4-(trifluoromethyl)phenyl)but-3-enoate hydrochloride molecular structure lightbox
CAS RN: 2098497-09-5

(S,E)-Methyl 2-amino-4-(4-(trifluoromethyl)phenyl)but-3-enoate hydrochloride

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Batchno.20250219 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2098497-09-5
  • Purity/Analytical Methods: >99.0%
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2098497-09-5 / methyl (E,2S)-2-amino-4-[4-(trifluoromethyl)phenyl]but-3-enoate;hydrochloride

Standard CAS: 2098497-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2098497-09-5
Multi CAS
No
Molecular Formula
C12H13ClF3NO2
Molecular Weight
295.680000
Exact Mass
295.058691
SMILES
COC(=O)[C@H](/C=C/C1=CC=C(C=C1)C(F)(F)F)N.Cl
InChI
InChI=1S/C12H12F3NO2.ClH/c1-18-11(17)10(16)7-4-8-2-5-9(6-3-8)12(13,14)15;/h2-7,10H,16H2,1H3;1H/b7-4+;/t10-;/m0./s1
InChIKey
UUDUQHBJJVCBRU-SZZWBKDQSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.72
TPSA
52.32

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
2.64
Consensus LogP
2.54
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

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

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