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CAS 169339-41-7 Methyl (3-fluoro-4-hydroxyphenyl)acetate molecular structure lightbox
CAS RN: 169339-41-7

Methyl (3-fluoro-4-hydroxyphenyl)acetate

  • Product code: SSC-073928
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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: 1g
  • 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 169339-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

169339-41-7 / methyl 2-(3-fluoro-4-nitrophenyl)acetate

Standard CAS: 169339-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
169339-41-7
Multi CAS
No
Molecular Formula
C9H8FNO4
Molecular Weight
213.160000
Exact Mass
213.043736
SMILES
COC(=O)CC1=CC(=C(C=C1)[N+](=O)[O-])F
InChI
InChI=1S/C9H8FNO4/c1-15-9(12)5-6-2-3-8(11(13)14)7(10)4-6/h2-4H,5H2,1H3
InChIKey
RUUXLCCTIXFRER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
48.77
TPSA
69.44

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.6
Consensus LogP
1.44
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-2.99

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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