CAS RN: 29329-03-1
5-Hexynal
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260505 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS29329-03-1
- Purity/Analytical Methods: >99.0%
29329-03-1 / hex-5-ynal
Basic Information
CAS
29329-03-1
Multi CAS
No
Molecular Formula
C6H8O
Molecular Weight
96.130000
Exact Mass
96.057515
InChI
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h1,6H,3-5H2
InChIKey
JIBLCOIURXDOGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
28.75
TPSA
17.07
LogP / Solubility
WLOGP
0.99
MLOGP
0.86
XLogP3
0.6
Consensus LogP
0.82
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
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)
-2.6
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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