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CAS 20858-12-2 2,2′-AZOBIS[2-(2-IMIDAZOLIN-2-YL)PROPANE] molecular structure lightbox
CAS RN: 20858-12-2

2,2′-AZOBIS[2-(2-IMIDAZOLIN-2-YL)PROPANE]

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS20858-12-2
  • Purity/Analytical Methods: >99.0%
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20858-12-2 / bis[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazene

Standard CAS: 20858-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20858-12-2
Multi CAS
No
Molecular Formula
C12H22N6
Molecular Weight
250.340000
Exact Mass
250.190595
SMILES
CC(C)(C1=NCCN1)N=NC(C)(C)C2=NCCN2
InChI
InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChIKey
LWMFAFLIWMPZSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
73.62
TPSA
73.5

LogP / Solubility

WLOGP
1
MLOGP
0.89
XLogP3
-0.2
Consensus LogP
0.56
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.33
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
Class (SILICOS-IT)
Moderately 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)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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