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CAS 178928-58-0 Benzonitrile, 3-(1-piperazinyl)- (9CI) molecular structure lightbox
CAS RN: 178928-58-0

Benzonitrile, 3-(1-piperazinyl)- (9CI)

  • Product code: SSC-079693
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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: 1g, 0.25g, 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 1
  • 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 178928-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 1 In Stock Hong Kong Inquiry
0.25g ≥98% 0 Out of Stock Shenzhen Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

178928-58-0 / 3-piperazin-1-ylbenzonitrile

Standard CAS: 178928-58-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
178928-58-0
Multi CAS
No
Molecular Formula
C11H13N3
Molecular Weight
187.240000
Exact Mass
187.110947
SMILES
C1CN(CCN1)C2=CC=CC(=C2)C#N
InChI
InChI=1S/C11H13N3/c12-9-10-2-1-3-11(8-10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
InChIKey
LJUHEEFEADORHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.24
TPSA
39.06

LogP / Solubility

WLOGP
0.97
MLOGP
0.85
XLogP3
0.8
Consensus LogP
0.87
Log S (ESOL)
-1.86
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
Class (SILICOS-IT)
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)
-3.18

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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