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CAS 1802242-47-2 methyl 2-fluoro-4-((1-methoxy-2-methyl-1-oxopropan-2-yl)amino)benzoate molecular structure lightbox
CAS RN: 1802242-47-2

methyl 2-fluoro-4-((1-methoxy-2-methyl-1-oxopropan-2-yl)amino)benzoate

  • Product code: SSC-080633
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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: 5g
  • 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 1802242-47-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1802242-47-2 / methyl 2-fluoro-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]benzoate

Standard CAS: 1802242-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1802242-47-2
Multi CAS
No
Molecular Formula
C13H16FNO4
Molecular Weight
269.270000
Exact Mass
269.106336
SMILES
CC(C)(C(=O)OC)NC1=CC(=C(C=C1)C(=O)OC)F
InChI
InChI=1S/C13H16FNO4/c1-13(2,12(17)19-4)15-8-5-6-9(10(14)7-8)11(16)18-3/h5-7,15H,1-4H3
InChIKey
IDAJNIOTTOAHJF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
67.46
TPSA
64.63

LogP / Solubility

WLOGP
1.98
MLOGP
1.75
XLogP3
2.4
Consensus LogP
2.04
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
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)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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