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CAS 886503-74-8 2,3-DIFLUORO-4-METHOXYPHENYLACETONITRILE molecular structure lightbox
CAS RN: 886503-74-8

2,3-DIFLUORO-4-METHOXYPHENYLACETONITRILE

  • Product code: SSC-200078
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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 886503-74-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

886503-74-8 / 2-(2,3-difluoro-4-methoxyphenyl)acetonitrile

Standard CAS: 886503-74-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
886503-74-8
Multi CAS
No
Molecular Formula
C9F2H7NO
Molecular Weight
183.150000
Exact Mass
183.049570
InChI
InChI=1S/C9H7F2NO/c1-13-7-3-2-6(4-5-12)8(10)9(7)11/h2-3H,4H2,1H3
InChIKey
YVIZAGHEMVWERG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.23
TPSA
33.02

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
1.7
Consensus LogP
1.84
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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)
-2.39

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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