![CAS 1035229-32-3 8-acetyl-5-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1035229-32-3.gif)
CAS RN: 1035229-32-3
8-acetyl-5-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one
- Product code: SSC-005089
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 |
1035229-32-3 / 8-acetyl-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
8-Acetyl-5-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one | MFCD21607217 | 8-acetyl-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
Basic Information
CAS
1035229-32-3
Multi CAS
No
Molecular Formula
C17H15NO4
Molecular Weight
297.300000
Exact Mass
297.100108
SMILES
CC(=O)C1=C2C(=C(C=C1)OCC3=CC=CC=C3)NC(=O)CO2
InChI
InChI=1S/C17H15NO4/c1-11(19)13-7-8-14(16-17(13)22-10-15(20)18-16)21-9-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3,(H,18,20)
InChIKey
DKSBVRUAVDKXSO-UHFFFAOYSA-N
Synonyms
8-Acetyl-5-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one
MFCD21607217
8-acetyl-5-phenylmethoxy-4H-1,4-benzoxazin-3-one
8-Acetyl-5-(benzyloxy)-2H-benzo-[b][1,4]oxazin-3(4H)-one
SCHEMBL1558720
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.35
TPSA
64.63
LogP / Solubility
WLOGP
2.8
MLOGP
2.47
XLogP3
2
Consensus LogP
2.42
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.4
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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