CAS RN: 1161362-35-1
4H-1,4-Benzoxazine-4-carboxylic acid, 2,3-dihydro-6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-diMethylethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 25mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-016268
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 |
1161362-35-1 / tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
tert-Butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate | MFCD16036418 | tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
Basic Information
CAS
1161362-35-1
Multi CAS
Yes
Molecular Formula
C19H28BNO5
Molecular Weight
361.200000
Exact Mass
361.206053
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C19H28BNO5/c1-17(2,3)24-16(22)21-10-11-23-15-9-8-13(12-14(15)21)20-25-18(4,5)19(6,7)26-20/h8-9,12H,10-11H2,1-7H3
InChIKey
FEZPAKAAFAMGRA-UHFFFAOYSA-N
Synonyms
tert-Butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate
MFCD16036418
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
4H-1,4-Benzoxazine-4-carboxylic acid, 2,3-dihydro-6-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)-, 1,1-diMethylethyl ester
FEZPAKAAFAMGRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
101.23
TPSA
57.23
LogP / Solubility
WLOGP
3.12
MLOGP
2.76
XLogP3
3.12
Consensus LogP
3
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
Yes
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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