CAS RN: 474942-28-4
2-Cyclohexen-1-one, 3-hydroxy-2-(hydroxyacetyl)-4,6,6-trimethyl- (9CI)
- Product code: SSC-154448
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
474942-28-4 / 3-hydroxy-2-(2-hydroxyacetyl)-4,4,6-trimethylcyclohex-2-en-1-one
Basic Information
CAS
474942-28-4
Multi CAS
No
Molecular Formula
C11H16O4
Molecular Weight
212.240000
Exact Mass
212.104859
InChI
InChI=1S/C11H16O4/c1-6-4-11(2,3)10(15)8(9(6)14)7(13)5-12/h6,12,15H,4-5H2,1-3H3
InChIKey
ZXODKLWYUUQZRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.32
TPSA
74.6
LogP / Solubility
WLOGP
0.99
MLOGP
0.88
XLogP3
1.5
Consensus LogP
1.12
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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