CAS RN: 156970-79-5
1,7-Dibenzyl-1,4,7,10-tetraazacyclododecane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260220 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS156970-79-5
- Purity/Analytical Methods: >99.0%
156970-79-5 / 1,7-dibenzyl-1,4,7,10-tetrazacyclododecane
Basic Information
CAS
156970-79-5
Multi CAS
No
Molecular Formula
C22H32N4
Molecular Weight
352.500000
Exact Mass
352.262697
SMILES
C1CN(CCNCCN(CCN1)CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C22H32N4/c1-3-7-21(8-4-1)19-25-15-11-23-13-17-26(18-14-24-12-16-25)20-22-9-5-2-6-10-22/h1-10,23-24H,11-20H2
InChIKey
CLXIHHGLHPVIIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
109.18
TPSA
30.54
LogP / Solubility
WLOGP
2.18
MLOGP
1.94
XLogP3
2.2
Consensus LogP
2.11
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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