CAS RN: 22829-17-0
Carbonic acid ammonium zirconium salt
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS22829-17-0
- Purity/Analytical Methods: >99.0%
22829-17-0 / azane;carbonic acid;zirconium
Basic Information
CAS
22829-17-0
Multi CAS
No
Molecular Formula
CH5NO3Zr
Molecular Weight
170.280000
Exact Mass
168.931642
SMILES
C(=O)(O)O.N.[Zr]
InChI
InChI=1S/2CH2O3.2H3N.2H2O.Zr/c2*2-1(3)4;;;;;/h2*(H2,2,3,4);2*1H3;2*1H2;/q;;;;;;+4/p-4
InChIKey
VTZCXKGZGDSBQC-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
6
H-bond acceptors
2
H-bond donors
3
Molar refractivity
15.68
TPSA
92.53
LogP / Solubility
WLOGP
0.38
MLOGP
0.33
XLogP3
0.38
Consensus LogP
0.36
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.08
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
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)
-3.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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