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CAS 231296-89-2 Methyl (E)-3-[2-Amino-4-(trifluoromethyl)phenyl]acrylate molecular structure lightbox
CAS RN: 231296-89-2

Methyl (E)-3-[2-Amino-4-(trifluoromethyl)phenyl]acrylate

  • Product code: SSC-112624
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 231296-89-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 1 In Stock Beijing Inquiry
5g ≥95% 1 In Stock Shanghai Inquiry

231296-89-2 / methyl (E)-3-[2-amino-4-(trifluoromethyl)phenyl]prop-2-enoate

Standard CAS: 231296-89-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
231296-89-2
Multi CAS
No
Molecular Formula
C11H10F3NO2
Molecular Weight
245.200000
Exact Mass
245.066363
SMILES
COC(=O)/C=C/C1=C(C=C(C=C1)C(F)(F)F)N
InChI
InChI=1S/C11H10F3NO2/c1-17-10(16)5-3-7-2-4-8(6-9(7)15)11(12,13)14/h2-6H,15H2,1H3/b5-3+
InChIKey
AKLLEXKUYCBJED-HWKANZROSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.91
TPSA
52.32

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.4
Consensus LogP
2.35
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly 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)
-2.46

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

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