CAS RN: 805179-38-8
Ethanone, 2-chloro-1-(6-methyl-3-pyridinyl)-
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.20250623 | 100mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS805179-38-8
- Purity/Analytical Methods: >99.0%
805179-38-8 / 2-chloro-1-(6-methyl-3-pyridinyl)ethanone
Basic Information
CAS
805179-38-8
Multi CAS
No
Molecular Formula
C8H8CLNO
Molecular Weight
169.610000
Exact Mass
169.029442
InChI
InChI=1S/C8H8ClNO/c1-6-2-3-7(5-10-6)8(11)4-9/h2-3,5H,4H2,1H3
InChIKey
YQIGPRUMOKFLPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.02
TPSA
29.96
LogP / Solubility
WLOGP
1.81
MLOGP
1.59
XLogP3
1.6
Consensus LogP
1.67
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.26
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.47
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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