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CAS 22162-22-7 1-Bromo-2,3-dimethyl-5-nitrobenzene, 3-Bromo-5-nitro-o-xylene molecular structure lightbox
CAS RN: 22162-22-7

1-Bromo-2,3-dimethyl-5-nitrobenzene, 3-Bromo-5-nitro-o-xylene

  • Product code: SSC-106609
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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: ＞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 22162-22-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

22162-22-7 / 1-bromo-2,3-dimethyl-5-nitrobenzene

Standard CAS: 22162-22-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22162-22-7
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
CC1=CC(=CC(=C1C)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO2/c1-5-3-7(10(11)12)4-8(9)6(5)2/h3-4H,1-2H3
InChIKey
DJPUAFNNWHOYMH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.27
TPSA
43.14

LogP / Solubility

WLOGP
2.97
MLOGP
2.62
XLogP3
3.2
Consensus LogP
2.93
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.01

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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