CAS RN: 72486-09-0
3-Butynyl Methanesulfonate
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS72486-09-0
- Purity/Analytical Methods: >99.0%
72486-09-0 / but-3-ynyl methanesulfonate
Basic Information
CAS
72486-09-0
Multi CAS
Yes
Molecular Formula
C5H8O3S
Molecular Weight
148.180000
Exact Mass
148.019415
InChI
InChI=1S/C5H8O3S/c1-3-4-5-8-9(2,6)7/h1H,4-5H2,2H3
InChIKey
APJYYFNGGGLDJF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
34.25
TPSA
43.37
LogP / Solubility
WLOGP
-0.01
MLOGP
-0.02
XLogP3
0.2
Consensus LogP
0.06
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.97
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-3.63
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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