CAS RN: 473981-31-6
IRMOF-3
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250909 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS473981-31-6
- Purity/Analytical Methods: >99.0%
473981-31-6 / tetrazinc;tris(2-aminoterephthalate);oxygen(2-)
Basic Information
CAS
473981-31-6
Multi CAS
No
Molecular Formula
C24H15N3O13Zn4
Molecular Weight
814.900000
Exact Mass
814.769650
InChI
InChI=1S/3C8H7NO4.O.4Zn/c3*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;/h3*1-3H,9H2,(H,10,11)(H,12,13);;;;;/q;;;-2;4*+2/p-6
InChIKey
ORQFGCKYJCHXBS-UHFFFAOYSA-H
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
15
H-bond donors
3
Molar refractivity
119.23
TPSA
347.34
LogP / Solubility
WLOGP
-6.14
MLOGP
-5.33
XLogP3
-6.14
Consensus LogP
-5.87
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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