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: 5ml
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5ml | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
15111-56-5 / ethyl cyclohex-3-ene-1-carboxylate
Basic Information
CAS
15111-56-5
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
CCOC(=O)C1CCC=CC1
InChI
InChI=1S/C9H14O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-4,8H,2,5-7H2,1H3
InChIKey
BYNLHLLOIZDKIC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
43.11
TPSA
26.3
LogP / Solubility
WLOGP
1.91
MLOGP
1.67
XLogP3
2
Consensus LogP
1.86
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-2.2
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
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)
-2.31
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
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 89 of 89 companies. For more detailed information, please visit ECHA C&L website.
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- Purity/Analytical method: >98.0%(GC)
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