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CAS 10264-55-8 3-ETHYLCYCLOPENTANONE molecular structure lightbox
CAS RN: 10264-55-8

3-ETHYLCYCLOPENTANONE

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  • Product code: starshine_CAS10264-55-8
  • Purity/Analytical Methods: >99.0%
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10264-55-8 / 3-ethylcyclopentan-1-one

3-ethylcyclopentan-1-one | DTXSID40907968 | RefChem:501444

Standard CAS: 10264-55-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10264-55-8
Multi CAS
Yes
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
SMILES
CCC1CCC(=O)C1
InChI
InChI=1S/C7H12O/c1-2-6-3-4-7(8)5-6/h6H,2-5H2,1H3
InChIKey
XERALSLWOPMNRJ-UHFFFAOYSA-N
Synonyms
3-ethylcyclopentan-1-one DTXSID40907968 RefChem:501444 DTXCID80836142 680-787-0

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
32.64
TPSA
17.07

LogP / Solubility

WLOGP
1.77
MLOGP
1.54
XLogP3
1.4
Consensus LogP
1.57
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Flammable
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501

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