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CAS 1404201-64-4 MIL-101(Al)-NH2 MOF molecular structure lightbox
CAS RN: 1404201-64-4

MIL-101(Al)-NH2 MOF

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6 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250911 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
Batchno.20250712 1g In stock Inquiry
Batchno.20250910 500mg In stock Inquiry
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Batchno.20250807 100mg In stock Shanghai Inquiry
Batchno.20250210 1g Out of stock Inquiry
Batchno.20260629 250mg Out of stock Inquiry
  • Product code: starshine_CAS1404201-64-4
  • Purity/Analytical Methods: >99.0%
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1404201-64-4 / MIL-101(Al)-NH2 MOF

Standard CAS: 1404201-64-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404201-64-4
Multi CAS
No
Molecular Formula
C24H22Al3ClN3O15
Molecular Weight
708.800000
Exact Mass
708.018560
SMILES
C1=CC(=C(C=C1C(=O)O)N)C(=O)O[Al].C1=CC(=C(C=C1C(=O)O)N)C(=O)O[Al]O[Al](OC(=O)C2=C(C=C(C=C2)C(=O)O)N)Cl.O.O
InChI
InChI=1S/3C8H7NO4.3Al.ClH.2H2O.O/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);;;;1H;2*1H2;/q;;;2*+1;+2;;;;/p-4
InChIKey
HXGJGPXDBKQTHT-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
18
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
6
Molar refractivity
161.12
TPSA
341.09

LogP / Solubility

WLOGP
-0.41
MLOGP
-0.3
XLogP3
-0.41
Consensus LogP
-0.37
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly 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)
-7.33

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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