CAS RN: 82491-60-9
Dimethyl Cyclopentylmalonate
Product Availability
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3 package records2 with current stock1 grade group
- Product code: ICTC1621
- Purity/Analytical Methods: >97.0%(GC)
82491-60-9 / dimethyl 2-cyclopentylpropanedioate
Basic Information
CAS
82491-60-9
Multi CAS
No
Molecular Formula
C10H16O4
Molecular Weight
200.230000
Exact Mass
200.104859
InChI
InChI=1S/C10H16O4/c1-13-9(11)8(10(12)14-2)7-5-3-4-6-7/h7-8H,3-6H2,1-2H3
InChIKey
KCCNEJJMJHDVCN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
49.48
TPSA
52.6
LogP / Solubility
WLOGP
1.14
MLOGP
1
XLogP3
2.4
Consensus LogP
1.51
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
