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CAS 6238-96-6 6-(TERT-BUTYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE molecular structure lightbox
CAS RN: 6238-96-6

6-(TERT-BUTYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE

  • Product code: SSC-171536
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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: 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 6238-96-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

6238-96-6 / 6-tert-butyl-4H-1,4-benzoxazin-3-one

Standard CAS: 6238-96-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
6238-96-6
Multi CAS
No
Molecular Formula
C12H15NO2
Molecular Weight
205.250000
Exact Mass
205.110279
InChI
InChI=1S/C12H15NO2/c1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10/h4-6H,7H2,1-3H3,(H,13,14)
InChIKey
RBEMVEIJGYOVMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
59.27
TPSA
38.33

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-2.87
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-2.33

Drug-likeness / Medicinal Chemistry

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

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