CAS RN: 1385694-49-4
Methyl 1-(4-tert-Butylphenyl)-4-oxocyclohexanecarboxylate
- Product code: SSC-048544
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1385694-49-4 / methyl 1-(4-tert-butylphenyl)-4-oxocyclohexane-1-carboxylate
Basic Information
CAS
1385694-49-4
Multi CAS
No
Molecular Formula
C18H24O3
Molecular Weight
288.400000
Exact Mass
288.172545
SMILES
CC(C)(C)C1=CC=C(C=C1)C2(CCC(=O)CC2)C(=O)OC
InChI
InChI=1S/C18H24O3/c1-17(2,3)13-5-7-14(8-6-13)18(16(20)21-4)11-9-15(19)10-12-18/h5-8H,9-12H2,1-4H3
InChIKey
AHUASEFWMIXTKP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
82.31
TPSA
43.37
LogP / Solubility
WLOGP
3.54
MLOGP
3.12
XLogP3
3.4
Consensus LogP
3.35
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly 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)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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