CAS RN: 157874-54-9
2-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)propan-1-ol hydrochloride
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260112 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS157874-54-9
- Purity/Analytical Methods: >99.0%
157874-54-9 / 2-methyl-2-(1,2,3,6-tetrahydropyridin-4-yl)propan-1-ol
Basic Information
CAS
157874-54-9
Multi CAS
No
Molecular Formula
C9H17NO
Molecular Weight
155.240000
Exact Mass
155.131014
SMILES
CC(C)(CO)C1=CCNCC1
InChI
InChI=1S/C9H17NO/c1-9(2,7-11)8-3-5-10-6-4-8/h3,10-11H,4-7H2,1-2H3
InChIKey
PNRJDMTUVJUUJT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.44
TPSA
32.26
LogP / Solubility
WLOGP
0.92
MLOGP
0.81
XLogP3
0.5
Consensus LogP
0.74
Log S (ESOL)
-1.25
Class (ESOL)
Soluble
Log S (Ali)
-1.5
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-3.01
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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