![CAS 261767-16-2 2,3-Dihydrobenzo[1,4]Dioxine-5-Carboxylic Acid(Piperidin-4-Ylmethyl)Amide Hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/261767-16-2.gif)
CAS RN: 261767-16-2
2,3-Dihydrobenzo[1,4]Dioxine-5-Carboxylic Acid(Piperidin-4-Ylmethyl)Amide Hydrochloride
- Product code: SSC-123245
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 |
261767-16-2 / N-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
Basic Information
CAS
261767-16-2
Multi CAS
No
Molecular Formula
C15H21ClN2O3
Molecular Weight
312.790000
Exact Mass
312.124070
SMILES
C1CNCCC1CNC(=O)C2=C3C(=CC=C2)OCCO3.Cl
InChI
InChI=1S/C15H20N2O3.ClH/c18-15(17-10-11-4-6-16-7-5-11)12-2-1-3-13-14(12)20-9-8-19-13;/h1-3,11,16H,4-10H2,(H,17,18);1H
InChIKey
LRYJLOBWOQHQCI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
82.61
TPSA
59.59
LogP / Solubility
WLOGP
1.61
MLOGP
1.43
XLogP3
1.61
Consensus LogP
1.55
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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