CAS RN: 586372-53-4
benzene-1,3,5- triyltris(methylene))triphosphonic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-166948
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
586372-53-4 / [3,5-bis(phosphonomethyl)phenyl]methylphosphonic acid
Basic Information
CAS
586372-53-4
Multi CAS
No
Molecular Formula
C9H15O9P3
Molecular Weight
360.130000
Exact Mass
359.992893
InChI
InChI=1S/C9H15O9P3/c10-19(11,12)4-7-1-8(5-20(13,14)15)3-9(2-7)6-21(16,17)18/h1-3H,4-6H2,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)
InChIKey
QNXIXVZKHKBGHY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
6
Molar refractivity
73.69
TPSA
172.59
LogP / Solubility
WLOGP
0.72
MLOGP
0.65
XLogP3
-4.2
Consensus LogP
-0.94
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly 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)
-4.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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