CAS RN: 22836-27-7
BENZOIC ACID, 4,4′,4”-PHOSPHINIDYNETRIS-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251203 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: starshine_CAS22836-27-7
- Purity/Analytical Methods: >99.0%
22836-27-7 / 4-bis(4-carboxyphenyl)phosphanylbenzoic acid
Basic Information
CAS
22836-27-7
Multi CAS
No
Molecular Formula
C21H15O6P
Molecular Weight
394.300000
Exact Mass
394.060625
SMILES
C1=CC(=CC=C1C(=O)O)P(C2=CC=C(C=C2)C(=O)O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H15O6P/c22-19(23)13-1-7-16(8-2-13)28(17-9-3-14(4-10-17)20(24)25)18-11-5-15(6-12-18)21(26)27/h1-12H,(H,22,23)(H,24,25)(H,26,27)
InChIKey
UDCBIOUMTDEDCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
3
Molar refractivity
106.03
TPSA
111.9
LogP / Solubility
WLOGP
2.54
MLOGP
2.26
XLogP3
3.2
Consensus LogP
2.67
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.32
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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