CAS RN: 216076-11-8
1-(2-CHLORO-PHENYL)-2-PYRIDIN-4-YL-ETHANONE
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.20250124 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS216076-11-8
- Purity/Analytical Methods: >99.0%
216076-11-8 / 1-(2-chlorophenyl)-2-pyridin-4-ylethanone
Basic Information
CAS
216076-11-8
Multi CAS
No
Molecular Formula
C13H10ClNO
Molecular Weight
231.680000
Exact Mass
231.045092
SMILES
C1=CC=C(C(=C1)C(=O)CC2=CC=NC=C2)Cl
InChI
InChI=1S/C13H10ClNO/c14-12-4-2-1-3-11(12)13(16)9-10-5-7-15-8-6-10/h1-8H,9H2
InChIKey
BMSUUDSMTHMTQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
63.72
TPSA
29.96
LogP / Solubility
WLOGP
3.16
MLOGP
2.78
XLogP3
2.6
Consensus LogP
2.85
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly 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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
2,3,4,5-tetrahydro-1-benzothiepin-5-one
- CAS RN: 21609-70-1
- Product Code: starshine_CAS21609-70-1
- Purity/Analytical method: >99.0%
-
-
-
-
