![CAS 1613450-45-5 2,2-Dimethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1613450-45-5.gif)
CAS RN: 1613450-45-5
2,2-Dimethyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-boronic Acid
- Product code: SSC-069041
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: 0.25g, 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.
1613450-45-5 / (2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)boronic acid
Basic Information
CAS
1613450-45-5
Multi CAS
No
Molecular Formula
C10H12BNO4
Molecular Weight
221.020000
Exact Mass
221.085938
SMILES
B(C1=CC2=C(C=C1)OC(C(=O)N2)(C)C)(O)O
InChI
InChI=1S/C10H12BNO4/c1-10(2)9(13)12-7-5-6(11(14)15)3-4-8(7)16-10/h3-5,14-15H,1-2H3,(H,12,13)
InChIKey
YXCLOMVQWARTIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
59.6
TPSA
78.79
LogP / Solubility
WLOGP
-0.52
MLOGP
-0.46
XLogP3
-0.52
Consensus LogP
-0.5
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-0.99
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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