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: >97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
57825-30-6 / 1-(bromomethyl)-4-ethylbenzene
Basic Information
CAS
57825-30-6
Multi CAS
No
Molecular Formula
C9H11BR
Molecular Weight
199.090000
Exact Mass
198.004410
InChI
InChI=1S/C9H11Br/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2,7H2,1H3
InChIKey
YYPPFEKHXPADAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
Molar refractivity
48.45
TPSA
0.0000
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3.3
Consensus LogP
3.07
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.8
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)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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