CAS RN: 37064-20-3
Propyl 2-Methylbutyrate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTP1809
- Purity/Analytical Methods: >98.0%(GC)
37064-20-3 / propyl 2-methylbutanoate
Basic Information
CAS
37064-20-3
Multi CAS
Yes
Molecular Formula
C8H16O2
Molecular Weight
144.210000
Exact Mass
144.115030
InChI
InChI=1S/C8H16O2/c1-4-6-10-8(9)7(3)5-2/h7H,4-6H2,1-3H3
InChIKey
TZFQMSDUSOTCJC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
40.71
TPSA
26.3
LogP / Solubility
WLOGP
1.99
MLOGP
1.74
XLogP3
2.4
Consensus LogP
2.04
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately 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)
-2.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
