CAS RN: 439937-55-0
5-Bromo-2-ethylbenzoicacid
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
- Product code: SSC-152058
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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439937-55-0 / 5-bromo-2-ethylbenzoic acid
Basic Information
CAS
439937-55-0
Multi CAS
No
Molecular Formula
C9H9BRO2
Molecular Weight
229.070000
Exact Mass
227.978590
InChI
InChI=1S/C9H9BrO2/c1-2-6-3-4-7(10)5-8(6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
RJJFAACSONNSDX-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
50.48
TPSA
37.3
LogP / Solubility
WLOGP
2.71
MLOGP
2.39
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.19
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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