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CAS 1346621-21-3 Tris(4-(2H-tetrazol- 5-yl)phenyl)amine molecular structure lightbox
CAS RN: 1346621-21-3

Tris(4-(2H-tetrazol- 5-yl)phenyl)amine

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250620 100mg In stock Shanghai Inquiry
Batchno.20250116 250mg In stock Shanghai, Shandong, Guangdong Inquiry
  • Product code: starshine_CAS1346621-21-3
  • Purity/Analytical Methods: >99.0%
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1346621-21-3 / 4-(2H-tetrazol-5-yl)-N,N-bis[4-(2H-tetrazol-5-yl)phenyl]aniline

Standard CAS: 1346621-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1346621-21-3
Multi CAS
No
Molecular Formula
C21H15N13
Molecular Weight
449.400000
Exact Mass
449.157338
SMILES
C1=CC(=CC=C1C2=NNN=N2)N(C3=CC=C(C=C3)C4=NNN=N4)C5=CC=C(C=C5)C6=NNN=N6
InChI
InChI=1S/C21H15N13/c1-7-16(8-2-13(1)19-22-28-29-23-19)34(17-9-3-14(4-10-17)20-24-30-31-25-20)18-11-5-15(6-12-18)21-26-32-33-27-21/h1-12H,(H,22,23,28,29)(H,24,25,30,31)(H,26,27,32,33)
InChIKey
CHAAVGWPHGJXSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
33
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
3
Molar refractivity
120.64
TPSA
166.62

LogP / Solubility

WLOGP
2.7
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.63
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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