CAS RN: 1654021-72-3
Ethyl 2-((5,6-Dichloro-2-Cyanopyridin-3-Yl)Oxy)Acetate
- Product code: SSC-072258
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 |
1654021-72-3 / ethyl 2-[(5,6-dichloro-2-cyano-3-pyridinyl)oxy]acetate
Basic Information
CAS
1654021-72-3
Multi CAS
No
Molecular Formula
C10H8Cl2N2O3
Molecular Weight
275.080000
Exact Mass
273.991198
SMILES
CCOC(=O)COC1=CC(=C(N=C1C#N)Cl)Cl
InChI
InChI=1S/C10H8Cl2N2O3/c1-2-16-9(15)5-17-8-3-6(11)10(12)14-7(8)4-13/h3H,2,5H2,1H3
InChIKey
WYCRFZDCHQMSRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
61.1
TPSA
72.21
LogP / Solubility
WLOGP
2.2
MLOGP
1.95
XLogP3
2.8
Consensus LogP
2.32
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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