CAS RN: 123707-02-8
6-Hepten-3-yn-1-ol
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.20250203 | 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS123707-02-8
- Purity/Analytical Methods: >99.0%
123707-02-8 / hept-6-en-3-yn-1-ol
Basic Information
CAS
123707-02-8
Multi CAS
No
Molecular Formula
C7H10O
Molecular Weight
110.150000
Exact Mass
110.073165
SMILES
C=CCC#CCCO
InChI
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h2,8H,1,3,6-7H2
InChIKey
VULLDQGGFJMZTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.29
TPSA
20.23
LogP / Solubility
WLOGP
0.95
MLOGP
0.82
XLogP3
1.3
Consensus LogP
1.02
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-2.72
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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