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CAS RN: 1353977-72-6
4-(4-AMino-piperidin-1-ylMethyl)-benzonitrile hydrochloride
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-043693
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1353977-72-6 / 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;hydrochloride
Basic Information
CAS
1353977-72-6
Multi CAS
No
Molecular Formula
C13H18ClN3
Molecular Weight
251.750000
Exact Mass
251.118925
SMILES
C1CN(CCC1N)CC2=CC=C(C=C2)C#N.Cl
InChI
InChI=1S/C13H17N3.ClH/c14-9-11-1-3-12(4-2-11)10-16-7-5-13(15)6-8-16;/h1-4,13H,5-8,10,15H2;1H
InChIKey
IQEQWOGQIATCJR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
70.89
TPSA
53.05
LogP / Solubility
WLOGP
1.9
MLOGP
1.68
XLogP3
1.9
Consensus LogP
1.83
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.9
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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![CAS 1353978-12-7 4-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-2-Methyl-piperazine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1353978-12-7.gif)
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