CAS RN: 880-68-2
1,4-Phenylenediphosphonic Acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-198435
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 | Shanghai | Inquiry |
880-68-2 / (4-phosphonophenyl)phosphonic acid
Basic Information
CAS
880-68-2
Multi CAS
Yes
Molecular Formula
C6H8O6P2
Molecular Weight
238.070000
Exact Mass
237.979612
InChI
InChI=1S/C6H8O6P2/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12/h1-4H,(H2,7,8,9)(H2,10,11,12)
InChIKey
JHDJUJAFXNIIIW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
4
Molar refractivity
49.8
TPSA
115.06
LogP / Solubility
WLOGP
-0.71
MLOGP
-0.62
XLogP3
-2
Consensus LogP
-1.11
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.67
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
