CAS RN: 1978-59-2
4-(4-Halophenyl)-1,2,3,6-terahydropyridinehydrochloride
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.20260617 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1978-59-2
- Purity/Analytical Methods: >99.0%
1978-59-2 / 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine
Basic Information
CAS
1978-59-2
Multi CAS
No
Molecular Formula
C11H12FN
Molecular Weight
177.220000
Exact Mass
177.095378
SMILES
C1CNCC=C1C2=CC=C(C=C2)F
InChI
InChI=1S/C11H12FN/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-5,13H,6-8H2
InChIKey
MVXXCFMHLWEWHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.86
TPSA
12.03
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
2.4
Consensus LogP
2.18
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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