CAS RN: 51070-55-4
(1,1-DIOXO-TETRAHYDRO-1LAMBDA6-THIOPHEN-3-YL)-METHYL-AMINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS51070-55-4
- Purity/Analytical Methods: >99.0%
51070-55-4 / N-methyl-1,1-dioxothiolan-3-amine
Basic Information
CAS
51070-55-4
Multi CAS
Yes
Molecular Formula
C5H11NO2S
Molecular Weight
149.210000
Exact Mass
149.051050
InChI
InChI=1S/C5H11NO2S/c1-6-5-2-3-9(7,8)4-5/h5-6H,2-4H2,1H3
InChIKey
MGNJNMNVFHVRHJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.12
TPSA
46.17
LogP / Solubility
WLOGP
-0.61
MLOGP
-0.54
XLogP3
-0.6
Consensus LogP
-0.58
Log S (ESOL)
-0.32
Class (ESOL)
Very soluble
Log S (Ali)
-0.35
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.25
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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