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CAS 179897-92-8 1-BROMO-5-FLUORO-2-METHOXY-3-NITROBENZENE molecular structure lightbox
CAS RN: 179897-92-8

1-BROMO-5-FLUORO-2-METHOXY-3-NITROBENZENE

  • Product code: SSC-080229
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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: 5g
  • 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 179897-92-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

179897-92-8 / 1-bromo-5-fluoro-2-methoxy-3-nitrobenzene

Standard CAS: 179897-92-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179897-92-8
Multi CAS
No
Molecular Formula
C7H5BrFNO3
Molecular Weight
250.020000
Exact Mass
248.943680
SMILES
COC1=C(C=C(C=C1Br)F)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrFNO3/c1-13-7-5(8)2-4(9)3-6(7)10(11)12/h2-3H,1H3
InChIKey
RMUJVOPHLHFICQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
47.31
TPSA
52.37

LogP / Solubility

WLOGP
2.51
MLOGP
2.21
XLogP3
2.5
Consensus LogP
2.41
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-2.47

Drug-likeness / Medicinal Chemistry

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

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