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CAS 326002-91-9 [Benzenamine, 4,4′,4”-(1,3,5-benzenetriyltri-2,1-ethynediyl)tris-] molecular structure lightbox
CAS RN: 326002-91-9

[Benzenamine, 4,4′,4”-(1,3,5-benzenetriyltri-2,1-ethynediyl)tris-]

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251006 1g In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250712 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20260130 250mg In stock Shanghai, Shandong, Guangdong, Hebei Inquiry
Batchno.20260309 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan Inquiry
Batchno.20250612 5g In stock Shanghai Inquiry
Batchno.20260130 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS326002-91-9
  • Purity/Analytical Methods: >99.0%
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326002-91-9 / 4-[2-[3,5-bis[2-(4-aminophenyl)ethynyl]phenyl]ethynyl]aniline

Standard CAS: 326002-91-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
326002-91-9
Multi CAS
No
Molecular Formula
C30H21N3
Molecular Weight
423.500000
Exact Mass
423.173548
InChI
InChI=1S/C30H21N3/c31-28-13-7-22(8-14-28)1-4-25-19-26(5-2-23-9-15-29(32)16-10-23)21-27(20-25)6-3-24-11-17-30(33)18-12-24/h7-21H,31-33H2
InChIKey
DIHBEBXSUDAGON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
24
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
136.95
TPSA
78.06

LogP / Solubility

WLOGP
4.63
MLOGP
4.1
XLogP3
5.9
Consensus LogP
4.88
Log S (ESOL)
-5.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.26
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
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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