CAS RN: 1273651-64-1
6-(tert-butoxy)-3,4-dihydronaphthalen-1(2H)-one
- Product code: SSC-034918
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 | Hong Kong | Inquiry |
1273651-64-1 / 6-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
1273651-64-1
Multi CAS
No
Molecular Formula
C14H18O2
Molecular Weight
218.290000
Exact Mass
218.130680
SMILES
CC(C)(C)OC1=CC2=C(C=C1)C(=O)CCC2
InChI
InChI=1S/C14H18O2/c1-14(2,3)16-11-7-8-12-10(9-11)5-4-6-13(12)15/h7-9H,4-6H2,1-3H3
InChIKey
ZFGPWYRQEMKUGW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
64.09
TPSA
26.3
LogP / Solubility
WLOGP
3.38
MLOGP
2.98
XLogP3
3
Consensus LogP
3.12
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.01
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)
-1.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
