![CAS 13817-79-3 [4-(4-phosphonophenyl)phenyl]phosphonic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/13817-79-3.gif)
CAS RN: 13817-79-3
[4-(4-phosphonophenyl)phenyl]phosphonic acid
Product Availability
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6 package records6 with current stock2 grade groups
- Product code: starshine_CAS13817-79-3
- Purity/Analytical Methods: >99.0%
13817-79-3 / [4-(4-phosphonophenyl)phenyl]phosphonic acid
Basic Information
CAS
13817-79-3
Multi CAS
No
Molecular Formula
C12H12O6P2
Molecular Weight
314.170000
Exact Mass
314.010912
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)P(=O)(O)O)P(=O)(O)O
InChI
InChI=1S/C12H12O6P2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H2,13,14,15)(H2,16,17,18)
InChIKey
QWSZMKCGMDROKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
4
Molar refractivity
75.23
TPSA
115.06
LogP / Solubility
WLOGP
0.96
MLOGP
0.86
XLogP3
-0.4
Consensus LogP
0.47
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately 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)
-3.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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