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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
226703-16-8 / 2-bromo-3-ethoxycyclopent-2-en-1-one
Basic Information
CAS
226703-16-8
Multi CAS
No
Molecular Formula
C7H9BrO2
Molecular Weight
205.050000
Exact Mass
203.978590
SMILES
CCOC1=C(C(=O)CC1)Br
InChI
InChI=1S/C7H9BrO2/c1-2-10-6-4-3-5(9)7(6)8/h2-4H2,1H3
InChIKey
QEROMHXUKREOCB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.82
TPSA
26.3
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
1.5
Consensus LogP
1.75
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- Purity/Analytical method: >99.0%
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