CAS RN: 1846-67-9
2-Heptynal
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.20260109 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1846-67-9
- Purity/Analytical Methods: >99.0%
1846-67-9 / hept-2-ynal
Basic Information
CAS
1846-67-9
Multi CAS
No
Molecular Formula
C7H10O
Molecular Weight
110.150000
Exact Mass
110.073165
SMILES
CCCCC#CC=O
InChI
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h7H,2-4H2,1H3
InChIKey
XWZLMLGAYCVWAU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
33.36
TPSA
17.07
LogP / Solubility
WLOGP
1.38
MLOGP
1.2
XLogP3
2.2
Consensus LogP
1.59
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.46
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.76
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)
-2.41
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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