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CAS 1158365-82-2 4-[(4-Amino-1-piperidyl)methyl]benzonitrile molecular structure lightbox
CAS RN: 1158365-82-2

4-[(4-Amino-1-piperidyl)methyl]benzonitrile

  • Product code: SSC-015571
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1158365-82-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Shenzhen Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry

1158365-82-2 / 4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;dihydrochloride

4-[(4-aminopiperidin-1-yl)methyl]benzonitrile dihydrochloride | 4-[(4-Amino-1-piperidyl)methyl]benzonitrile dihydrochloride | MFCD12026985

Standard CAS: 1158365-82-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1158365-82-2
Multi CAS
Yes
Molecular Formula
C13H19Cl2N3
Molecular Weight
288.210000
Exact Mass
287.095603
SMILES
C1CN(CCC1N)CC2=CC=C(C=C2)C#N.Cl.Cl
InChI
InChI=1S/C13H17N3.2ClH/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;2*1H
InChIKey
PEYNABVSERZDTP-UHFFFAOYSA-N
Synonyms
4-[(4-aminopiperidin-1-yl)methyl]benzonitrile dihydrochloride 4-[(4-Amino-1-piperidyl)methyl]benzonitrile dihydrochloride MFCD12026985 4-[(4-Amino-1-piperidyl)methyl]benzonitrile 4-((4-Aminopiperidin-1-yl)methyl)benzonitrile dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
78.14
TPSA
53.05

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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
Leadlikeness
Yes
Synthetic Accessibility
1.5

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