CAS RN: 15454-75-8
bis(5-oxo-L-prolinato-N1,O2)zinc
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS15454-75-8
- Purity/Analytical Methods: >99.0%
15454-75-8 / zinc bis((2S)-5-oxopyrrolidine-2-carboxylate)
Basic Information
CAS
15454-75-8
Multi CAS
No
Molecular Formula
C10H12N2O6Zn
Molecular Weight
321.600000
Exact Mass
319.998678
SMILES
C1CC(=O)N[C@@H]1C(=O)[O-].C1CC(=O)N[C@@H]1C(=O)[O-].[Zn+2]
InChI
InChI=1S/2C5H7NO3.Zn/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1
InChIKey
OWVLYQRCCIEOPF-QHTZZOMLSA-L
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
52.34
TPSA
138.46
LogP / Solubility
WLOGP
-3.97
MLOGP
-3.48
XLogP3
-3.97
Consensus LogP
-3.81
Log S (ESOL)
0.8
Class (ESOL)
Highly soluble
Log S (Ali)
0.67
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.31
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)
-7.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (96.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317
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