CAS RN: 705301-17-3
Dimethylformamidium trifluoromethanesulfonate
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS705301-17-3
- Purity/Analytical Methods: >99.0%
705301-17-3 / hydroxymethylidene(dimethyl)azanium;trifluoromethanesulfonate
Basic Information
CAS
705301-17-3
Multi CAS
Yes
Molecular Formula
C4F3H8NO4S
Molecular Weight
223.170000
Exact Mass
223.012613
InChI
InChI=1S/C3H7NO.CHF3O3S/c1-4(2)3-5;2-1(3,4)8(5,6)7/h3H,1-2H3;(H,5,6,7)
InChIKey
OTNRUIGCHNLSBT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.55
TPSA
80.44
LogP / Solubility
WLOGP
-0.1
MLOGP
-0.09
XLogP3
-0.1
Consensus LogP
-0.1
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.02
Class (SILICOS-IT)
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)
-4.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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