CAS RN: 1648864-47-4
methyl 2-(2-chloro-4-(6-methylpyridin-2-yl)phenyl)acetate
- Product code: SSC-072057
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ＞95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1648864-47-4 / methyl 2-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]acetate
Basic Information
CAS
1648864-47-4
Multi CAS
No
Molecular Formula
C15H14ClNO2
Molecular Weight
275.730000
Exact Mass
275.071306
SMILES
CC1=NC(=CC=C1)C2=CC(=C(C=C2)CC(=O)OC)Cl
InChI
InChI=1S/C15H14ClNO2/c1-10-4-3-5-14(17-10)12-7-6-11(13(16)8-12)9-15(18)19-2/h3-8H,9H2,1-2H3
InChIKey
OBVSWFLAZQLFEG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
75.14
TPSA
39.19
LogP / Solubility
WLOGP
3.43
MLOGP
3.02
XLogP3
3.3
Consensus LogP
3.25
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
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)
-1.97
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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