CAS RN: 491-09-8
3-methyl-6-(1-methylethylidene)cyclohex-2-en-1-one
- Product code: SSC-155516
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
491-09-8 / 2-methyl-6-propan-2-ylidenecyclohex-2-en-1-one
Basic Information
CAS
491-09-8
Multi CAS
Yes
Molecular Formula
C10H14O
Molecular Weight
150.220000
Exact Mass
150.104465
InChI
InChI=1S/C10H14O/c1-7(2)9-6-4-5-8(3)10(9)11/h5H,4,6H2,1-3H3
InChIKey
IJABTABLCUQICW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.5
H-bond acceptors
1
Molar refractivity
46.37
TPSA
17.07
LogP / Solubility
WLOGP
2.63
MLOGP
2.31
XLogP3
2.7
Consensus LogP
2.55
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-1.77
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
1.5
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