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CAS 854646-94-9 2-(5-BroMo-2-Methylphenyl)acetic acid molecular structure lightbox
CAS RN: 854646-94-9

2-(5-BroMo-2-Methylphenyl)acetic acid

  • Product code: SSC-193862
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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 854646-94-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Beijing Inquiry

854646-94-9 / 2-(5-bromo-2-methylphenyl)acetic acid

Standard CAS: 854646-94-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
854646-94-9
Multi CAS
Yes
Molecular Formula
C9H9BRO2
Molecular Weight
229.070000
Exact Mass
227.978590
InChI
InChI=1S/C9H9BrO2/c1-6-2-3-8(10)4-7(6)5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKey
KZGAACARPAMSTO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.22
TPSA
37.3

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.4
Consensus LogP
2.29
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.42

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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