CAS RN: 252263-47-1
Ethyl 1-(6-Chloropyridazin-3-yl)piperidine-4-carboxylate
- Product code: SSC-120985
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
252263-47-1 / ethyl 1-(6-chloropyridazin-3-yl)piperidine-4-carboxylate
Basic Information
CAS
252263-47-1
Multi CAS
No
Molecular Formula
C12H16ClN3O2
Molecular Weight
269.730000
Exact Mass
269.093105
SMILES
CCOC(=O)C1CCN(CC1)C2=NN=C(C=C2)Cl
InChI
InChI=1S/C12H16ClN3O2/c1-2-18-12(17)9-5-7-16(8-6-9)11-4-3-10(13)14-15-11/h3-4,9H,2,5-8H2,1H3
InChIKey
KNGPBMDNKGJVFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
68.61
TPSA
55.32
LogP / Solubility
WLOGP
1.91
MLOGP
1.69
XLogP3
2
Consensus LogP
1.87
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-3.01
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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