CAS RN: 1694-57-1
2-(2-CHLOROBENZOYL)PYRIDINE
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.20250709 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1694-57-1
- Purity/Analytical Methods: >99.0%
1694-57-1 / (2-chlorophenyl)-pyridin-2-ylmethanone
Basic Information
CAS
1694-57-1
Multi CAS
No
Molecular Formula
C12H8ClNO
Molecular Weight
217.650000
Exact Mass
217.029442
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC=CC=N2)Cl
InChI
InChI=1S/C12H8ClNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H
InChIKey
XSPNJXJVXUZKPE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
59.12
TPSA
29.96
LogP / Solubility
WLOGP
2.97
MLOGP
2.61
XLogP3
2.5
Consensus LogP
2.69
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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