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CAS 1416330-84-1 1,3-Benzenedicarboxylato(2-)-κO1]hydroxyaluminum molecular structure lightbox
CAS RN: 1416330-84-1

1,3-Benzenedicarboxylato(2-)-κO1]hydroxyaluminum

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4 package records2 with current stock2 grade groups
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Batchno.20251021 250mg Out of stock Inquiry
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  • Product code: starshine_CAS1416330-84-1
  • Purity/Analytical Methods: >99.0%
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1416330-84-1 / 1,3-Benzenedicarboxylato(2-)-κO1]hydroxyaluminum

Standard CAS: 1416330-84-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416330-84-1
Multi CAS
No
Molecular Formula
C8H6AlO5
Molecular Weight
209.110000
Exact Mass
209.003062
SMILES
C1=CC2=CC(=C1)C(=O)O[Al]OC2=O.O
InChI
InChI=1S/C8H6O4.Al.H2O/c9-7(10)5-2-1-3-6(4-5)8(11)12;;/h1-4H,(H,9,10)(H,11,12);;1H2/q;+2;/p-2
InChIKey
FBRPJNGOMAZGBZ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.64
TPSA
84.1

LogP / Solubility

WLOGP
-0.28
MLOGP
-0.24
XLogP3
-0.28
Consensus LogP
-0.27
Log S (ESOL)
-1.28
Class (ESOL)
Soluble
Log S (Ali)
-1.07
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.79
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
High
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)
-4.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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