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CAS 696600-63-2 PMMPNTF2 molecular structure lightbox
CAS RN: 696600-63-2

PMMPNTF2

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Batchno.20250310 25g Out of stock Inquiry
  • Product code: starshine_CAS696600-63-2
  • Purity/Analytical Methods: >99.0%
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696600-63-2 / bis(trifluoromethylsulfonyl)azanide;4-methyl-4-propylmorpholin-4-ium

Standard CAS: 696600-63-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
696600-63-2
Multi CAS
No
Molecular Formula
C10F6H18N2O5S2
Molecular Weight
424.400000
Exact Mass
424.056133
InChI
InChI=1S/C8H18NO.C2F6NO4S2/c1-3-4-9(2)5-7-10-8-6-9;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-8H2,1-2H3;/q+1;-1
InChIKey
YSTKZGWSDDHGQN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
1
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
75.2
TPSA
91.61

LogP / Solubility

WLOGP
1.93
MLOGP
1.73
XLogP3
1.93
Consensus LogP
1.86
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly 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)
-3.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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