CAS RN: 1291088-77-1
NH2-MIL-53(Fe)
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1291088-77-1
- Purity/Analytical Methods: >99.0%
1291088-77-1 / 2-aminoterephthalate;iron(3+);hydroxide
Basic Information
CAS
1291088-77-1
Multi CAS
No
Molecular Formula
C8H6FeNO5
Molecular Weight
251.980000
Exact Mass
251.959533
SMILES
C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].[OH-].[Fe+3]
InChI
InChI=1S/C8H7NO4.Fe.H2O/c9-6-3-4(7(10)11)1-2-5(6)8(12)13;;/h1-3H,9H2,(H,10,11)(H,12,13);;1H2/q;+3;/p-3
InChIKey
IOCNCYBKRUIJCA-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
41.45
TPSA
136.28
LogP / Solubility
WLOGP
-2.18
MLOGP
-1.92
XLogP3
-2.18
Consensus LogP
-2.09
Log S (ESOL)
-0.19
Class (ESOL)
Very soluble
Log S (Ali)
-0.05
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.27
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)
-5.81
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
1.5
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