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CAS 1310918-28-5 3-Bromo-5-fluoro-4-nitrobenzonitrile molecular structure lightbox
CAS RN: 1310918-28-5

3-Bromo-5-fluoro-4-nitrobenzonitrile

  • Product code: SSC-037769
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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 1310918-28-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

1310918-28-5 / 3-bromo-5-fluoro-4-nitrobenzonitrile

Standard CAS: 1310918-28-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1310918-28-5
Multi CAS
No
Molecular Formula
C7H2BrFN2O2
Molecular Weight
245.010000
Exact Mass
243.928370
SMILES
C1=C(C=C(C(=C1F)[N+](=O)[O-])Br)C#N
InChI
InChI=1S/C7H2BrFN2O2/c8-5-1-4(3-10)2-6(9)7(5)11(12)13/h1-2H
InChIKey
ZOGQMWGDGUPZQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.47
TPSA
66.93

LogP / Solubility

WLOGP
2.37
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.53

Drug-likeness / Medicinal Chemistry

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

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