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CAS 550400-11-8 1-bromo-5-fluoro-4-methoxy-2-methylbenzene molecular structure lightbox
CAS RN: 550400-11-8

1-bromo-5-fluoro-4-methoxy-2-methylbenzene

  • Product code: SSC-162894
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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: 0.25g
  • 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 550400-11-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

550400-11-8 / 1-bromo-5-fluoro-4-methoxy-2-methylbenzene

Standard CAS: 550400-11-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
550400-11-8
Multi CAS
No
Molecular Formula
BC8H8ORf
Molecular Weight
219.050000
Exact Mass
217.974260
InChI
InChI=1S/C8H8BrFO/c1-5-3-8(11-2)7(10)4-6(5)9/h3-4H,1-2H3
InChIKey
IVPVTTXBBADNFC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.39
TPSA
9.23

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
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)
-1.99

Drug-likeness / Medicinal Chemistry

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

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