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CAS 81336-71-2 Bis(tributylammonium) difluoromethylenediphos phonate molecular structure lightbox
CAS RN: 81336-71-2

Bis(tributylammonium) difluoromethylenediphos phonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251115 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS81336-71-2
  • Purity/Analytical Methods: >99.0%
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81336-71-2 / [difluoro-[hydroxy(oxido)phosphoryl]methyl]-hydroxyphosphinate;bis(tributylazanium)

Standard CAS: 81336-71-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81336-71-2
Multi CAS
No
Molecular Formula
C25F2H58N2O6P2
Molecular Weight
582.700000
Exact Mass
582.373818
InChI
InChI=1S/2C12H27N.CH4F2O6P2/c2*1-4-7-10-13(11-8-5-2)12-9-6-3;2-1(3,10(4,5)6)11(7,8)9/h2*4-12H2,1-3H3;(H2,4,5,6)(H2,7,8,9)
InChIKey
FSNABVCTMFOIFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
1
Rotatable bonds
20
H-bond acceptors
4
H-bond donors
4
Molar refractivity
145.17
TPSA
129.6

LogP / Solubility

WLOGP
3.17
MLOGP
2.84
XLogP3
3.17
Consensus LogP
3.06
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.48
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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