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CAS 2972-71-6 ((3-FLUOROPHENYL)METHYLENE)METHANE-1,1-DICARBONITRILE molecular structure lightbox
CAS RN: 2972-71-6

((3-FLUOROPHENYL)METHYLENE)METHANE-1,1-DICARBONITRILE

  • Product code: SSC-132825
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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 2972-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2972-71-6 / 2-[(3-fluorophenyl)methylidene]propanedinitrile

Standard CAS: 2972-71-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2972-71-6
Multi CAS
No
Molecular Formula
C10FH5N2
Molecular Weight
172.160000
Exact Mass
172.043676
InChI
InChI=1S/C10H5FN2/c11-10-3-1-2-8(5-10)4-9(6-12)7-13/h1-5H
InChIKey
MLRZOABCXQDAOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.6
TPSA
47.58

LogP / Solubility

WLOGP
2.26
MLOGP
1.98
XLogP3
0.7
Consensus LogP
1.65
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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