![CAS 943994-43-2 8-Chloro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid Pinacol Ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/943994-43-2.gif)
CAS RN: 943994-43-2
8-Chloro-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid Pinacol Ester
- Product code: SSC-209174
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
943994-43-2 / 8-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4H-1,4-benzoxazin-3-one
Basic Information
CAS
943994-43-2
Multi CAS
No
Molecular Formula
C14H17BCLNO4
Molecular Weight
309.550000
Exact Mass
309.093916
InChI
InChI=1S/C14H17BClNO4/c1-13(2)14(3,4)21-15(20-13)8-5-9(16)12-10(6-8)17-11(18)7-19-12/h5-6H,7H2,1-4H3,(H,17,18)
InChIKey
IHGPIUMNZPHCDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
81.29
TPSA
56.79
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
1.97
Consensus LogP
1.9
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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