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: 1g, 5g, 0.1g, 0.25g
- Available purity: >95%
- 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.
29583-93-5 / 2-bromo-4-methylpentan-3-one
Basic Information
CAS
29583-93-5
Multi CAS
No
Molecular Formula
C6H11BRO
Molecular Weight
179.050000
Exact Mass
177.999330
InChI
InChI=1S/C6H11BrO/c1-4(2)6(8)5(3)7/h4-5H,1-3H3
InChIKey
MLYRFDXHQSQCKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
38.23
TPSA
17.07
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
2.2
Consensus LogP
1.98
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.72
Class (SILICOS-IT)
Moderately 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)
-2.4
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
2
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![CAS 2958-72-7 PENTACYCLO[5.4.0(2,6).0(3,10).0(5,9)]UNDECANE-8,11-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2958-72-7.gif)
