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CAS 338454-17-4 (3,4-Dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronic acid molecular structure lightbox
CAS RN: 338454-17-4

(3,4-Dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronic acid

  • Product code: SSC-139999
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 338454-17-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

338454-17-4 / 3,4-dihydro-2H-1,4-benzoxazin-6-ylboronic acid

Standard CAS: 338454-17-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
338454-17-4
Multi CAS
No
Molecular Formula
BC8H10NO3
Molecular Weight
178.980000
Exact Mass
179.075373
InChI
InChI=1S/C8H10BNO3/c11-9(12)6-1-2-8-7(5-6)10-3-4-13-8/h1-2,5,10-12H,3-4H2
InChIKey
XLLHJXPSEPKXEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
3
Molar refractivity
50.25
TPSA
61.72

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.73
XLogP3
-0.83
Consensus LogP
-0.8
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.26
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)
-4.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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