CAS RN: 67801-08-5
2-Methoxy-4-morpholinobenzenediazonium chloride zinc chloride double salt
Product Availability
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6 package records3 with current stock3 grade groups
- Product code: starshine_CAS67801-08-5
- Purity/Analytical Methods: >99.0%
67801-08-5 / zinc;bis(2-methoxy-4-morpholin-4-ylbenzenediazonium);tetrachloride
Basic Information
CAS
67801-08-5
Multi CAS
Yes
Molecular Formula
C22H28CL4N6O4ZN
Molecular Weight
647.700000
Exact Mass
646.018806
InChI
InChI=1S/2C11H14N3O2.4ClH.Zn/c2*1-15-11-8-9(2-3-10(11)13-12)14-4-6-16-7-5-14;;;;;/h2*2-3,8H,4-7H2,1H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKey
UKEGNQLCNXRWNG-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
8
Molar refractivity
121.54
TPSA
99.7
LogP / Solubility
WLOGP
-7.95
MLOGP
-6.95
XLogP3
-7.95
Consensus LogP
-7.62
Log S (ESOL)
1.18
Class (ESOL)
Highly soluble
Log S (Ali)
0.87
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.25
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
