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CAS 121564-96-3 6-BROMO-8-CHLORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE molecular structure lightbox
CAS RN: 121564-96-3

6-BROMO-8-CHLORO-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE

  • Product code: SSC-024106
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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: 0.1g, 0.25g, 1g, 5g
  • 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 121564-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

121564-96-3 / 6-bromo-8-chloro-4H-1,4-benzoxazin-3-one

Standard CAS: 121564-96-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121564-96-3
Multi CAS
No
Molecular Formula
C8H5BrClNO2
Molecular Weight
262.490000
Exact Mass
260.919220
SMILES
C1C(=O)NC2=C(O1)C(=CC(=C2)Br)Cl
InChI
InChI=1S/C8H5BrClNO2/c9-4-1-5(10)8-6(2-4)11-7(12)3-13-8/h1-2H,3H2,(H,11,12)
InChIKey
HARMFWNFNHJNIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.28
TPSA
38.33

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.2
Consensus LogP
2.26
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.39
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)
-2.59

Drug-likeness / Medicinal Chemistry

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

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