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CAS 12004-39-6 ALUMINUM TITANATE molecular structure lightbox
CAS RN: 12004-39-6

ALUMINUM TITANATE

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  • Product code: starshine_CAS12004-39-6
  • Purity/Analytical Methods: >99.0%
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12004-39-6 / dialuminum;heptakis(oxygen(2-));bis(titanium(4+))

Aluminum titanate, powder | SCHEMBL29394010 | MFCD00064749

Standard CAS: 12004-39-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12004-39-6
Multi CAS
Yes
Molecular Formula
Al2O7Ti2
Molecular Weight
261.690000
Exact Mass
261.823361
SMILES
[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[O-2].[Al+3].[Al+3].[Ti+4].[Ti+4]
InChI
InChI=1S/2Al.7O.2Ti/q2*+3;7*-2;2*+4
InChIKey
COTUMVFAJGQVPQ-UHFFFAOYSA-N
Synonyms
Aluminum titanate, powder SCHEMBL29394010 MFCD00064749 Q447805 Aluminum titanate, nanopowder,

Computed Properties

Structural Parameters

Heavy atom count
11
H-bond acceptors
7
Molar refractivity
16.31
TPSA
199.5

LogP / Solubility

WLOGP
-1.6
MLOGP
-1.4
XLogP3
-1.6
Consensus LogP
-1.53
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.03
Class (SILICOS-IT)
Very 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)
-5.45

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H335 (13.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
Precautionary Statement Codes
P261, P271, P304+P340, P319, P403+P233, P405, and P501

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