CAS RN: 4573-50-6
(R)-6-(isopropyl)-3-methylcyclohex-2-en-1-one
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS4573-50-6
- Purity/Analytical Methods: >99.0%
4573-50-6 / 3-methyl-6-propan-2-ylcyclohex-2-en-1-one
Basic Information
CAS
4573-50-6
Multi CAS
Yes
Molecular Formula
C10H16O
Molecular Weight
152.230000
Exact Mass
152.120115
InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9H,4-5H2,1-3H3/t9-/m1/s1
InChIKey
YSTPAHQEHQSRJD-SECBINFHSA-N
Physical Properties
Melting Point
< 25 °C
Boiling Point
233.00 to 235.00 °C. @ 760.00 mm Hg
Density
0.929-0.934
Physical Description
Solid
clear, light yellowish to yellow liquid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.33
TPSA
17.07
LogP / Solubility
WLOGP
2.57
MLOGP
2.25
XLogP3
2.2
Consensus LogP
2.34
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
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)
-1.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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