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CAS 2167773-78-4 3-FLUORO-5-METHOXY-2-NITRO BENZONITRILE molecular structure lightbox
CAS RN: 2167773-78-4

3-FLUORO-5-METHOXY-2-NITRO BENZONITRILE

  • Product code: SSC-104130
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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: 0.1g, 0.25g, 1g
  • Available purity: ≥97%
  • 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 2167773-78-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Shenzhen Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

2167773-78-4 / 3-fluoro-5-methoxy-2-nitrobenzonitrile

Standard CAS: 2167773-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2167773-78-4
Multi CAS
No
Molecular Formula
C8H5FN2O3
Molecular Weight
196.130000
Exact Mass
196.028420
SMILES
COC1=CC(=C(C(=C1)F)[N+](=O)[O-])C#N
InChI
InChI=1S/C8H5FN2O3/c1-14-6-2-5(4-10)8(11(12)13)7(9)3-6/h2-3H,1H3
InChIKey
DIBTUWCKDWRZFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.32
TPSA
76.16

LogP / Solubility

WLOGP
1.61
MLOGP
1.42
XLogP3
1.5
Consensus LogP
1.51
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.77

Drug-likeness / Medicinal Chemistry

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

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