CAS RN: 16930-95-3
ETHYL 2-HEPTYNOATE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260425 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS16930-95-3
- Purity/Analytical Methods: >99.0%
16930-95-3 / ethyl hept-2-ynoate
Basic Information
CAS
16930-95-3
Multi CAS
No
Molecular Formula
C9H14O2
Molecular Weight
154.210000
Exact Mass
154.099380
SMILES
CCCCC#CC(=O)OCC
InChI
InChI=1S/C9H14O2/c1-3-5-6-7-8-9(10)11-4-2/h3-6H2,1-2H3
InChIKey
GDCQMGYMFGPMCX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
43.93
TPSA
26.3
LogP / Solubility
WLOGP
1.74
MLOGP
1.53
XLogP3
3
Consensus LogP
2.09
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-2.42
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
1.5
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