![CAS 89280-71-7 Phosphonic acid, P,P’-[1,4-piperazinediylbis(methylene)]bis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/89280-71-7.gif)
CAS RN: 89280-71-7
Phosphonic acid, P,P’-[1,4-piperazinediylbis(methylene)]bis-
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS89280-71-7
- Purity/Analytical Methods: >99.0%
89280-71-7 / [4-(phosphonomethyl)piperazin-1-yl]methylphosphonic acid
Basic Information
CAS
89280-71-7
Multi CAS
Yes
Molecular Formula
C6H16N2O6P2
Molecular Weight
274.150000
Exact Mass
274.048360
InChI
InChI=1S/C6H16N2O6P2/c9-15(10,11)5-7-1-2-8(4-3-7)6-16(12,13)14/h1-6H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
FAXRDTPTCXSAGH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
4
Molar refractivity
56.97
TPSA
121.54
LogP / Solubility
WLOGP
-1.13
MLOGP
-0.98
XLogP3
-7.9
Consensus LogP
-3.34
Log S (ESOL)
-0.57
Class (ESOL)
Very soluble
Log S (Ali)
-1
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
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)
-5.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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