CAS RN: 250263-37-7
1-(3-CHLORO-4-PYRIDYL)-1,3-BUTANEDIONE
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.20250711 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS250263-37-7
- Purity/Analytical Methods: >99.0%
250263-37-7 / 1-(2-chloro-4-pyridinyl)butane-1,3-dione
Basic Information
CAS
250263-37-7
Multi CAS
No
Molecular Formula
C9H8ClNO2
Molecular Weight
197.620000
Exact Mass
197.024356
SMILES
CC(=O)CC(=O)C1=CC(=NC=C1)Cl
InChI
InChI=1S/C9H8ClNO2/c1-6(12)4-8(13)7-2-3-11-9(10)5-7/h2-3,5H,4H2,1H3
InChIKey
IMCVYSKDDDCDJM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.88
TPSA
47.03
LogP / Solubility
WLOGP
1.9
MLOGP
1.67
XLogP3
1.4
Consensus LogP
1.66
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.58
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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