CAS RN: 1315374-62-9
Ethyl 3-Chloro-5-nitro-4-(1-piperidyl)benzoate
- Product code: SSC-038704
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 |
1315374-62-9 / ethyl 3-chloro-5-nitro-4-piperidin-1-ylbenzoate
Basic Information
CAS
1315374-62-9
Multi CAS
No
Molecular Formula
C14H17ClN2O4
Molecular Weight
312.750000
Exact Mass
312.087685
SMILES
CCOC(=O)C1=CC(=C(C(=C1)Cl)N2CCCCC2)[N+](=O)[O-]
InChI
InChI=1S/C14H17ClN2O4/c1-2-21-14(18)10-8-11(15)13(12(9-10)17(19)20)16-6-4-3-5-7-16/h8-9H,2-7H2,1H3
InChIKey
KWFZQCOTGSMFRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
80.13
TPSA
72.68
LogP / Solubility
WLOGP
3.42
MLOGP
3.02
XLogP3
3.6
Consensus LogP
3.35
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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