CAS RN: 1246636-79-2
Methyl 2-(4-(6-chloropyriMidin-4-yloxy)phenyl)acetate
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.20260120 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1246636-79-2
- Purity/Analytical Methods: >99.0%
1246636-79-2 / methyl 2-[4-(6-chloropyrimidin-4-yl)oxyphenyl]acetate
Basic Information
CAS
1246636-79-2
Multi CAS
No
Molecular Formula
C13H11ClN2O3
Molecular Weight
278.690000
Exact Mass
278.045820
SMILES
COC(=O)CC1=CC=C(C=C1)OC2=CC(=NC=N2)Cl
InChI
InChI=1S/C13H11ClN2O3/c1-18-13(17)6-9-2-4-10(5-3-9)19-12-7-11(14)15-8-16-12/h2-5,7-8H,6H2,1H3
InChIKey
NGOZQBYSVAZWAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
69.28
TPSA
61.31
LogP / Solubility
WLOGP
2.64
MLOGP
2.33
XLogP3
2.8
Consensus LogP
2.59
Log S (ESOL)
-3.43
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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