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CAS 2167455-03-8 5-fluoro-3-methoxy-2-nitrobenzonitrile molecular structure lightbox
CAS RN: 2167455-03-8

5-fluoro-3-methoxy-2-nitrobenzonitrile

  • Product code: SSC-104081
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2167455-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shanghai Inquiry

2167455-03-8 / 5-fluoro-3-methoxy-2-nitrobenzonitrile

Standard CAS: 2167455-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2167455-03-8
Multi CAS
No
Molecular Formula
C8H5FN2O3
Molecular Weight
196.130000
Exact Mass
196.028420
SMILES
COC1=CC(=CC(=C1[N+](=O)[O-])C#N)F
InChI
InChI=1S/C8H5FN2O3/c1-14-7-3-6(9)2-5(4-10)8(7)11(12)13/h2-3H,1H3
InChIKey
GPAQQSIARCNYTP-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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