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CAS 1309760-94-8 Hexakis[μ-(2-amino-1,4-benzenedicarboxylato)][tetra-μ-hydroxyocta-μ-oxooctatitanium], NH2-MIL-125(Ti), CONEKTIC(TM) T125 molecular structure lightbox
CAS RN: 1309760-94-8

Hexakis[μ-(2-amino-1,4-benzenedicarboxylato)][tetra-μ-hydroxyocta-μ-oxooctatitanium], NH2-MIL-125(Ti), CONEKTIC(TM) T125

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4 package records1 with current stock2 grade groups
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Batchno.20260428 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
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  • Product code: starshine_CAS1309760-94-8
  • Purity/Analytical Methods: >99.0%
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1309760-94-8 / hexakis(2-aminoterephthalate);octakis(oxygen(2-));octakis(titanium(4+));tetrahydroxide

Standard CAS: 1309760-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309760-94-8
Multi CAS
No
Molecular Formula
C48H34N6O36Ti8
Molecular Weight
1653.700000
Exact Mass
1653.684947
SMILES
C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].C1=CC(=C(C=C1C(=O)[O-])N)C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4].[Ti+4]
InChI
InChI=1S/6C8H7NO4.4H2O.8O.8Ti/c6*9-6-3-4(7(10)11)1-2-5(6)8(12)13;;;;;;;;;;;;;;;;;;;;/h6*1-3H,9H2,(H,10,11)(H,12,13);4*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;;;8*-2;8*+4/p-16
InChIKey
JMUQHBVQFASBBK-UHFFFAOYSA-A

Computed Properties

Structural Parameters

Heavy atom count
98
Aromatic heavy atom count
36
Rotatable bonds
12
H-bond acceptors
34
H-bond donors
6
Molar refractivity
250.33
TPSA
985.68

LogP / Solubility

WLOGP
-13.7
MLOGP
-11.88
XLogP3
-13.7
Consensus LogP
-13.09
Log S (ESOL)
-0.94
Class (ESOL)
Very soluble
Log S (Ali)
-3.23
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-0.48
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)
-22.54

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
5.5

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