CAS RN: 13215-88-8
Tabanone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS13215-88-8
- Purity/Analytical Methods: >99.0%
13215-88-8 / 4-but-2-enylidene-3,5,5-trimethylcyclohex-2-en-1-one
Basic Information
CAS
13215-88-8
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
SMILES
CC=CC=C1C(=CC(=O)CC1(C)C)C
InChI
InChI=1S/C13H18O/c1-5-6-7-12-10(2)8-11(14)9-13(12,3)4/h5-8H,9H2,1-4H3
InChIKey
CBQXHTWJSZXYSK-UHFFFAOYSA-N
Physical Properties
Density
0.985-1.005
Physical Description
Clear to pale yellowish liquid; Fruity floral tobacco-like aroma
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.46
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
60.06
TPSA
17.07
LogP / Solubility
WLOGP
3.43
MLOGP
3.02
XLogP3
2.6
Consensus LogP
3.02
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly 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)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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- Product Code: SSC-039218
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