![CAS 909901-90-2 dimethyl 5′-bromo-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/909901-90-2.gif)
CAS RN: 909901-90-2
dimethyl 5′-bromo-[1,1′:3′,1”-terphenyl]-4,4”-dicarboxylate
- Product code: SSC-203742
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
909901-90-2 / methyl 4-[3-bromo-5-(4-methoxycarbonylphenyl)phenyl]benzoate
Basic Information
CAS
909901-90-2
Multi CAS
No
Molecular Formula
C22H17BRO4
Molecular Weight
425.300000
Exact Mass
424.031020
InChI
InChI=1S/C22H17BrO4/c1-26-21(24)16-7-3-14(4-8-16)18-11-19(13-20(23)12-18)15-5-9-17(10-6-15)22(25)27-2/h3-13H,1-2H3
InChIKey
ODLDVKWAOLDADF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
107.69
TPSA
52.6
LogP / Solubility
WLOGP
5.36
MLOGP
4.74
XLogP3
5.6
Consensus LogP
5.23
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-6.91
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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