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CAS 189178-09-4 Tris(4-ethynylphenyl)amine molecular structure lightbox
CAS RN: 189178-09-4

Tris(4-ethynylphenyl)amine

  • Product code: SSC-088294
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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: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 189178-09-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Beijing Inquiry

189178-09-4 / 4-ethynyl-N,N-bis(4-ethynylphenyl)aniline

Standard CAS: 189178-09-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
189178-09-4
Multi CAS
No
Molecular Formula
C24H15N
Molecular Weight
317.400000
Exact Mass
317.120449
SMILES
C#CC1=CC=C(C=C1)N(C2=CC=C(C=C2)C#C)C3=CC=C(C=C3)C#C
InChI
InChI=1S/C24H15N/c1-4-19-7-13-22(14-8-19)25(23-15-9-20(5-2)10-16-23)24-17-11-21(6-3)12-18-24/h1-3,7-18H
InChIKey
QGICIDGCKPUALM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
104.93
TPSA
3.24

LogP / Solubility

WLOGP
5.1
MLOGP
4.5
XLogP3
5.9
Consensus LogP
5.17
Log S (ESOL)
-5.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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