CAS RN: 177738-26-0
1,3,5-Tris(bromoethynyl)benzene
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260415 | 100mg | Out of stock | Inquiry |
- Product code: LINT887179
177738-26-0 / 1,3,5-tris(2-bromoethynyl)benzene
Basic Information
CAS
177738-26-0
Multi CAS
No
Molecular Formula
C12H3Br3
Molecular Weight
386.860000
Exact Mass
385.776440
SMILES
C1=C(C=C(C=C1C#CBr)C#CBr)C#CBr
InChI
InChI=1S/C12H3Br3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h7-9H
InChIKey
ZXTCMOSJRYMPCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
Molar refractivity
73.86
TPSA
0.0000
LogP / Solubility
WLOGP
3.8
MLOGP
3.36
XLogP3
5.8
Consensus LogP
4.32
Log S (ESOL)
-4.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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