CAS RN: 1422738-41-7
Pyrene, 1,3,5,9-tetrabromo-7-(1,1-dimethylethyl)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250425 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1422738-41-7
- Purity/Analytical Methods: >99.0%
1422738-41-7 / 1,3,5,9-tetrabromo-7-tert-butylpyrene
Basic Information
CAS
1422738-41-7
Multi CAS
No
Molecular Formula
C20H14Br4
Molecular Weight
573.900000
Exact Mass
573.778800
SMILES
CC(C)(C)C1=CC2=C(C=C3C(=CC(=C4C3=C2C(=C1)C(=C4)Br)Br)Br)Br
InChI
InChI=1S/C20H14Br4/c1-20(2,3)9-4-10-14(21)6-12-16(23)8-17(24)13-7-15(22)11(5-9)18(10)19(12)13/h4-8H,1-3H3
InChIKey
UQFXKMSKVQTOCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
16
Fraction Csp3
0.2
Rotatable bonds
1
Molar refractivity
119.65
TPSA
0.0000
LogP / Solubility
WLOGP
8.93
MLOGP
7.9
XLogP3
9.5
Consensus LogP
8.78
Log S (ESOL)
-9.52
Class (ESOL)
Insoluble
Log S (Ali)
-10.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.8
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.12
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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