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CAS 159684-36-3 Ethyl 2-[2-(Boc-amino)-4-(trifluoromethyl)phenyl]-2-oxoacetate molecular structure lightbox
CAS RN: 159684-36-3

Ethyl 2-[2-(Boc-amino)-4-(trifluoromethyl)phenyl]-2-oxoacetate

  • Product code: SSC-067638
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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: 1g, 0.1g, 0.25g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 159684-36-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

159684-36-3 / ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)phenyl]-2-oxoacetate

Standard CAS: 159684-36-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159684-36-3
Multi CAS
No
Molecular Formula
C16H18F3NO5
Molecular Weight
361.310000
Exact Mass
361.113707
SMILES
CCOC(=O)C(=O)C1=C(C=C(C=C1)C(F)(F)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C16H18F3NO5/c1-5-24-13(22)12(21)10-7-6-9(16(17,18)19)8-11(10)20-14(23)25-15(2,3)4/h6-8H,5H2,1-4H3,(H,20,23)
InChIKey
BEUNZLCJPJMKQG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
82.26
TPSA
81.7

LogP / Solubility

WLOGP
3.8
MLOGP
3.36
XLogP3
4
Consensus LogP
3.72
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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