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CAS 898786-96-4 3-FLUORO-4-METHOXYBENZOYLACETONITRILE molecular structure lightbox
CAS RN: 898786-96-4

3-FLUORO-4-METHOXYBENZOYLACETONITRILE

  • Product code: SSC-202005
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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 898786-96-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

898786-96-4 / 3-(3-fluoro-4-methoxyphenyl)-3-oxopropanenitrile

Standard CAS: 898786-96-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
898786-96-4
Multi CAS
No
Molecular Formula
C10FH8NO2
Molecular Weight
193.170000
Exact Mass
193.053907
InChI
InChI=1S/C10H8FNO2/c1-14-10-3-2-7(6-8(10)11)9(13)4-5-12/h2-3,6H,4H2,1H3
InChIKey
REMCCUSJDGHABW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
47.51
TPSA
50.09

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.6
Consensus LogP
1.74
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.53

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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