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CAS 21863-06-9 ALUMATRANE molecular structure lightbox
CAS RN: 21863-06-9

ALUMATRANE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250616 100g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS21863-06-9
  • Purity/Analytical Methods: >99.0%
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21863-06-9 / aluminum 2-[bis(2-oxidoethyl)amino]ethanolate

Standard CAS: 21863-06-9 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
21863-06-9
Multi CAS
No
Molecular Formula
C6H12AlNO3
Molecular Weight
173.150000
Exact Mass
173.063257
SMILES
C(C[O-])N(CC[O-])CC[O-].[Al+3]
InChI
InChI=1S/C6H12NO3.Al/c8-4-1-7(2-5-9)3-6-10;/h1-6H2;/q-3;+3
InChIKey
IRMOUQGSNFXEJH-UHFFFAOYSA-N

Physical Properties

Physical Description
Off-white to yellow powder with a very mild odor
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
36.79
TPSA
72.42

LogP / Solubility

WLOGP
-4.01
MLOGP
-3.53
XLogP3
-4.01
Consensus LogP
-3.85
Log S (ESOL)
2.01
Class (ESOL)
Highly soluble
Log S (Ali)
1.92
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.82
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)
-6.62

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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