CAS RN: 1817-51-2
1-PHENYL-1-HEXYN-3-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.20250820 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1817-51-2
- Purity/Analytical Methods: >99.0%
1817-51-2 / 1-phenylhex-1-yn-3-ol
Basic Information
CAS
1817-51-2
Multi CAS
No
Molecular Formula
C12H14O
Molecular Weight
174.240000
Exact Mass
174.104465
SMILES
CCCC(C#CC1=CC=CC=C1)O
InChI
InChI=1S/C12H14O/c1-2-6-12(13)10-9-11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6H2,1H3
InChIKey
HGUIQUVFOYTZNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.23
TPSA
20.23
LogP / Solubility
WLOGP
2.2
MLOGP
1.93
XLogP3
2.7
Consensus LogP
2.28
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
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)
-2.22
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
