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CAS 18800-99-2 2,6-DI-TERT-BUTYL-ANTHRAQUINONE molecular structure lightbox
CAS RN: 18800-99-2

2,6-DI-TERT-BUTYL-ANTHRAQUINONE

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Batchno.20250717 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS18800-99-2
  • Purity/Analytical Methods: >99.0%
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18800-99-2 / 2,6-ditert-butylanthracene-9,10-dione

Standard CAS: 18800-99-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18800-99-2
Multi CAS
No
Molecular Formula
C22H24O2
Molecular Weight
320.400000
Exact Mass
320.177630
SMILES
CC(C)(C)C1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)C(C)(C)C
InChI
InChI=1S/C22H24O2/c1-21(2,3)13-7-9-15-17(11-13)19(23)16-10-8-14(22(4,5)6)12-18(16)20(15)24/h7-12H,1-6H3
InChIKey
KJSNKHXDFLXHPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
97.15
TPSA
34.14

LogP / Solubility

WLOGP
5.06
MLOGP
4.46
XLogP3
6.9
Consensus LogP
5.47
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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