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, 0.1g, 0.25g, 5g
- 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.
929033-31-8 / 1-bromo-2-(methoxymethyl)cyclohexene
Basic Information
CAS
929033-31-8
Multi CAS
No
Molecular Formula
C8H13BRO
Molecular Weight
205.090000
Exact Mass
204.014980
InChI
InChI=1S/C8H13BrO/c1-10-6-7-4-2-3-5-8(7)9/h2-6H2,1H3
InChIKey
XCTTVGXCHDISJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
46.3
TPSA
9.23
LogP / Solubility
WLOGP
2.86
MLOGP
2.51
XLogP3
1.9
Consensus LogP
2.42
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.6
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)
-1.94
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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