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CAS 90531-98-9 1-broMo-2-Methoxy-4-(Methylsulfonyl)benzene molecular structure lightbox
CAS RN: 90531-98-9

1-broMo-2-Methoxy-4-(Methylsulfonyl)benzene

  • Product code: SSC-203050
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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 90531-98-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

90531-98-9 / 1-bromo-2-methoxy-4-methylsulfonylbenzene

Standard CAS: 90531-98-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90531-98-9
Multi CAS
No
Molecular Formula
C8H9BRO3S
Molecular Weight
265.130000
Exact Mass
263.945580
InChI
InChI=1S/C8H9BrO3S/c1-12-8-5-6(13(2,10)11)3-4-7(8)9/h3-5H,1-2H3
InChIKey
WTVKPGMTQBHSQS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.8
TPSA
43.37

LogP / Solubility

WLOGP
1.86
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.77
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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