CAS RN: 2102410-05-7
METHYL 3-ETHYNYLCYCLOPENTANE-1-CARBOXYLATE
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2102410-05-7
- Purity/Analytical Methods: >99.0%
2102410-05-7 / methyl 3-ethynylcyclopentane-1-carboxylate
Basic Information
CAS
2102410-05-7
Multi CAS
No
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
SMILES
COC(=O)C1CCC(C1)C#C
InChI
InChI=1S/C9H12O2/c1-3-7-4-5-8(6-7)9(10)11-2/h1,7-8H,4-6H2,2H3
InChIKey
IMRUFAKUBDDGAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
41.68
TPSA
26.3
LogP / Solubility
WLOGP
1.21
MLOGP
1.06
XLogP3
1.5
Consensus LogP
1.26
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.68
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-2.79
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
2.5
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