CAS RN: 198973-09-0
4-(Chloromethyl)-2,6-dimethylpyridine hydrochloride
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.20251025 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS198973-09-0
- Purity/Analytical Methods: >99.0%
198973-09-0 / 4-(chloromethyl)-2,6-dimethylpyridine;hydrochloride
Basic Information
CAS
198973-09-0
Multi CAS
No
Molecular Formula
C8H11Cl2N
Molecular Weight
192.080000
Exact Mass
191.026855
SMILES
CC1=CC(=CC(=N1)C)CCl.Cl
InChI
InChI=1S/C8H10ClN.ClH/c1-6-3-8(5-9)4-7(2)10-6;/h3-4H,5H2,1-2H3;1H
InChIKey
WPUGKCDNYQMSHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.52
TPSA
12.89
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly 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)
-1.86
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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