CAS RN: 61764-71-4
Carbonic acid, methyl 2-propynyl ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS61764-71-4
- Purity/Analytical Methods: >99.0%
61764-71-4 / methyl prop-2-ynyl carbonate
Basic Information
CAS
61764-71-4
Multi CAS
No
Molecular Formula
C5H6O3
Molecular Weight
114.100000
Exact Mass
114.031694
InChI
InChI=1S/C5H6O3/c1-3-4-8-5(6)7-2/h1H,4H2,2H3
InChIKey
AUUBCQYRIBDKHO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
27.19
TPSA
35.53
LogP / Solubility
WLOGP
0.4
MLOGP
0.34
XLogP3
0.6
Consensus LogP
0.45
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.79
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
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)
-3.13
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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