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CAS 294-80-4 1,5,9-Triazacyclododecane molecular structure lightbox
CAS RN: 294-80-4

1,5,9-Triazacyclododecane

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250810 100mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250426 100mg Out of stock Inquiry
  • Product code: ICTT1876
  • Purity/Analytical Methods: >95.0%(GC)
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294-80-4 / 1,5,9-triazacyclododecane

Standard CAS: 294-80-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
294-80-4
Multi CAS
Yes
Molecular Formula
C9H21N3
Molecular Weight
171.280000
Exact Mass
171.173548
InChI
InChI=1S/C9H21N3/c1-4-10-6-2-8-12-9-3-7-11-5-1/h10-12H,1-9H2
InChIKey
VQFZKDXSJZVGDA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.46
TPSA
36.09

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.06
XLogP3
-0.2
Consensus LogP
-0.11
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
Class (SILICOS-IT)
Very 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)
-3.81

Drug-likeness / Medicinal Chemistry

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

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