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CAS 338965-16-5 2-(2-FLUOROBENZYL)MALONONITRILE molecular structure lightbox
CAS RN: 338965-16-5

2-(2-FLUOROBENZYL)MALONONITRILE

  • Product code: SSC-140062
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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 338965-16-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

338965-16-5 / 2-[(2-fluorophenyl)methyl]propanedinitrile

Standard CAS: 338965-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
338965-16-5
Multi CAS
No
Molecular Formula
C10FH7N2
Molecular Weight
174.170000
Exact Mass
174.059326
InChI
InChI=1S/C10H7FN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-4,8H,5H2
InChIKey
BPZXOWTXLOQRJA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.82
TPSA
47.58

LogP / Solubility

WLOGP
2.03
MLOGP
1.78
XLogP3
2
Consensus LogP
1.94
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
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)
-2.34

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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