CAS RN: 135989-69-4
Benzophenone-2,4,5-tricarboxylic Acid
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock1 grade group
- Product code: SSC-044587
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Beijing | Inquiry |
135989-69-4 / 5-benzoylbenzene-1,2,4-tricarboxylic acid
Basic Information
CAS
135989-69-4
Multi CAS
No
Molecular Formula
C16H10O7
Molecular Weight
314.250000
Exact Mass
314.042653
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O7/c17-13(8-4-2-1-3-5-8)9-6-11(15(20)21)12(16(22)23)7-10(9)14(18)19/h1-7H,(H,18,19)(H,20,21)(H,22,23)
InChIKey
OGQPSIOWWYARAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.19
TPSA
128.97
LogP / Solubility
WLOGP
2.01
MLOGP
1.78
XLogP3
1.8
Consensus LogP
1.86
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
