CAS RN: 78751-74-3
1-broMo-7-tert-butylpyrene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260326 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS78751-74-3
- Purity/Analytical Methods: >99.0%
78751-74-3 / 1-bromo-7-tert-butylpyrene
Basic Information
CAS
78751-74-3
Multi CAS
No
Molecular Formula
C20H17BR
Molecular Weight
337.300000
Exact Mass
336.051360
InChI
InChI=1S/C20H17Br/c1-20(2,3)15-10-13-5-4-12-7-9-17(21)16-8-6-14(11-15)18(13)19(12)16/h4-11H,1-3H3
InChIKey
RDPLDMAQCSKQAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
16
Fraction Csp3
0.2
Rotatable bonds
1
Molar refractivity
96.55
TPSA
0.0000
LogP / Solubility
WLOGP
6.64
MLOGP
5.86
XLogP3
7.4
Consensus LogP
6.63
Log S (ESOL)
-6.68
Class (ESOL)
Insoluble
Log S (Ali)
-7.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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