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: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
854722-22-8 / 4-bromocyclohex-3-ene-1-carboxylic acid
Basic Information
CAS
854722-22-8
Multi CAS
No
Molecular Formula
C7H9BRO2
Molecular Weight
205.050000
Exact Mass
203.978590
InChI
InChI=1S/C7H9BrO2/c8-6-3-1-5(2-4-6)7(9)10/h3,5H,1-2,4H2,(H,9,10)
InChIKey
UQFQSTPXVCBGOQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
41.99
TPSA
37.3
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
1.7
Consensus LogP
1.91
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-2.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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