![CAS 1257379-83-1 Iron(III) 1,3,5-benzenetricarboxylate hydrate, porous (F-free MIL-100(Fe), KRICT F100) [Iron trimesate] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1257379-83-1.gif)
CAS RN: 1257379-83-1
Iron(III) 1,3,5-benzenetricarboxylate hydrate, porous (F-free MIL-100(Fe), KRICT F100) [Iron trimesate]
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1257379-83-1
- Purity/Analytical Methods: >99.0%
1257379-83-1 / bis(benzene-1,3,5-tricarboxylate);tris(iron(3+));oxygen(2-);hydroxide;dihydrate
Basic Information
CAS
1257379-83-1
Multi CAS
No
Molecular Formula
C18H11Fe3O16
Molecular Weight
650.800000
Exact Mass
650.809516
SMILES
C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1C(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.[OH-].[O-2].[Fe+3].[Fe+3].[Fe+3]
InChI
InChI=1S/2C9H6O6.3Fe.3H2O.O/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;/h2*1-3H,(H,10,11)(H,12,13)(H,14,15);;;;3*1H2;/q;;3*+3;;;;-2/p-7
InChIKey
SMLBFMJBZCXCLA-UHFFFAOYSA-G
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Rotatable bonds
6
H-bond acceptors
13
H-bond donors
3
Molar refractivity
88.72
TPSA
362.28
LogP / Solubility
WLOGP
-8.4
MLOGP
-7.34
XLogP3
-8.4
Consensus LogP
-8.05
Log S (ESOL)
1.57
Class (ESOL)
Highly soluble
Log S (Ali)
1.17
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
2.36
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)
-12.65
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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