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CAS 1219802-01-3 4-FLUORONITROBENZENE-D4 molecular structure lightbox
CAS RN: 1219802-01-3

4-FLUORONITROBENZENE-D4

  • Product code: SSC-024826
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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 1219802-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1219802-01-3 / 1,2,4,5-tetradeuterio-3-fluoro-6-nitrobenzene

Standard CAS: 1219802-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219802-01-3
Multi CAS
No
Molecular Formula
C6H4FNO2
Molecular Weight
145.120000
Exact Mass
145.047714
SMILES
[2H]C1=C(C(=C(C(=C1[N+](=O)[O-])[2H])[2H])F)[2H]
InChI
InChI=1S/C6H4FNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H/i1D,2D,3D,4D
InChIKey
WFQDTOYDVUWQMS-RHQRLBAQSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
33.05
TPSA
43.14

LogP / Solubility

WLOGP
1.73
MLOGP
1.52
XLogP3
1.8
Consensus LogP
1.68
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-2.35

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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