![CAS 162045-30-9 tert-butyl 4-(2-oxo-2H-benzo[d][1,3]oxazin-1(4H)-yl)piperidine-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/162045-30-9.gif)
CAS RN: 162045-30-9
tert-butyl 4-(2-oxo-2H-benzo[d][1,3]oxazin-1(4H)-yl)piperidine-1-carboxylate
- Product code: SSC-069547
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 |
162045-30-9 / tert-butyl 4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
Basic Information
CAS
162045-30-9
Multi CAS
No
Molecular Formula
C18H24N2O4
Molecular Weight
332.400000
Exact Mass
332.173607
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)N2C3=CC=CC=C3COC2=O
InChI
InChI=1S/C18H24N2O4/c1-18(2,3)24-16(21)19-10-8-14(9-11-19)20-15-7-5-4-6-13(15)12-23-17(20)22/h4-7,14H,8-12H2,1-3H3
InChIKey
XJVWIJJRQGZWEZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
89.94
TPSA
59.08
LogP / Solubility
WLOGP
3.54
MLOGP
3.13
XLogP3
2.7
Consensus LogP
3.12
Log S (ESOL)
-4.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.23
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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