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CAS 1258638-92-4 ethyl 2-(3-fluoro-4-(MethylcarbaMoyl)phenylaMino)-2-Methylpropanoate molecular structure lightbox
CAS RN: 1258638-92-4

ethyl 2-(3-fluoro-4-(MethylcarbaMoyl)phenylaMino)-2-Methylpropanoate

  • Product code: SSC-031179
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1258638-92-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1258638-92-4 / ethyl 2-[3-fluoro-4-(methylcarbamoyl)anilino]-2-methylpropanoate

Standard CAS: 1258638-92-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258638-92-4
Multi CAS
No
Molecular Formula
C14H19FN2O3
Molecular Weight
282.310000
Exact Mass
282.137971
SMILES
CCOC(=O)C(C)(C)NC1=CC(=C(C=C1)C(=O)NC)F
InChI
InChI=1S/C14H19FN2O3/c1-5-20-13(19)14(2,3)17-9-6-7-10(11(15)8-9)12(18)16-4/h6-8,17H,5H2,1-4H3,(H,16,18)
InChIKey
GBQUYIPPBGFGPC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.12
TPSA
67.43

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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