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CAS 204078-35-3 3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE molecular structure lightbox
CAS RN: 204078-35-3

3-(4-METHYLPIPERAZIN-1-YL)BENZONITRILE

  • Product code: SSC-096023
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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, 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 5
  • 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 204078-35-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Shenzhen Inquiry
0.25g >95% 2 In Stock Shanghai Inquiry
1g >95% 1 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Shanghai Inquiry
10g >95% 1 In Stock Hong Kong Inquiry
25g >95% 0 Out of Stock Shanghai Inquiry

204078-35-3 / 3-(4-methylpiperazin-1-yl)benzonitrile

Standard CAS: 204078-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204078-35-3
Multi CAS
No
Molecular Formula
C12H15N3
Molecular Weight
201.270000
Exact Mass
201.126597
SMILES
CN1CCN(CC1)C2=CC=CC(=C2)C#N
InChI
InChI=1S/C12H15N3/c1-14-5-7-15(8-6-14)12-4-2-3-11(9-12)10-13/h2-4,9H,5-8H2,1H3
InChIKey
OLELRAIMBYZQJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.87
TPSA
30.27

LogP / Solubility

WLOGP
1.31
MLOGP
1.15
XLogP3
1.6
Consensus LogP
1.35
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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