CAS RN: 85-58-5
Benzophenone-2,4′-dicarboxylic Acid Monohydrate
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-192834
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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
85-58-5 / 2-(4-carboxybenzoyl)benzoic acid;hydrate
Basic Information
CAS
85-58-5
Multi CAS
Yes
Molecular Formula
C15H12O6
Molecular Weight
288.250000
Exact Mass
288.063388
InChI
InChI=1S/C15H10O5.H2O/c16-13(9-5-7-10(8-6-9)14(17)18)11-3-1-2-4-12(11)15(19)20;/h1-8H,(H,17,18)(H,19,20);1H2
InChIKey
DBXPPYVODXJNFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.85
TPSA
123.17
LogP / Solubility
WLOGP
1.49
MLOGP
1.32
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
![CAS 711-02-4 Bicyclo[2.2.2]octane-1,4-dicarboxylic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b5595-jpgcontextbwfzdgvyfhjvb3r8mjkymzl8aw1hz2uvanblz3xoogevadg1lzg5mjkymdg2mzezmjyvqju1otuuanbnfdvkzwflzgu2mtkxzgzmntvhnzm2mzjjzjuxmjjjngvlyjfmotcymgu5otnhotg5nwy0ymzjztfhodewzdqznmi.jpeg)
