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CAS 519059-11-1 3-CYANO-4-FLUOROPHENYLACETIC ACID molecular structure lightbox
CAS RN: 519059-11-1

3-CYANO-4-FLUOROPHENYLACETIC ACID

  • Product code: SSC-158951
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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 519059-11-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

519059-11-1 / 2-(3-cyano-4-fluorophenyl)acetic acid

Standard CAS: 519059-11-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
519059-11-1
Multi CAS
No
Molecular Formula
C9FH6NO2
Molecular Weight
179.150000
Exact Mass
179.038257
InChI
InChI=1S/C9H6FNO2/c10-8-2-1-6(4-9(12)13)3-7(8)5-11/h1-3H,4H2,(H,12,13)
InChIKey
DOBONCGSXZWPIJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.45
TPSA
61.09

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.2
Consensus LogP
1.23
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
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)
-2.87

Drug-likeness / Medicinal Chemistry

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

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