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CAS 21744-83-2 2-Methyl-[1,4] Benzoxazin-3(4H)-one molecular structure lightbox
CAS RN: 21744-83-2

2-Methyl-[1,4] Benzoxazin-3(4H)-one

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260328 1g Out of stock Inquiry
Batchno.20250623 25g In stock Shenzhen Inquiry
Batchno.20250708 5g In stock Tianjin Inquiry
  • Product code: SSC-105020
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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: ≥97%
  • 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 21744-83-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

21744-83-2 / 2-methyl-4H-1,4-benzoxazin-3-one

Standard CAS: 21744-83-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21744-83-2
Multi CAS
No
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
SMILES
CC1C(=O)NC2=CC=CC=C2O1
InChI
InChI=1S/C9H9NO2/c1-6-9(11)10-7-4-2-3-5-8(7)12-6/h2-6H,1H3,(H,10,11)
InChIKey
PILVMCZSXIINLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.16
TPSA
38.33

LogP / Solubility

WLOGP
1.41
MLOGP
1.23
XLogP3
1.3
Consensus LogP
1.31
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-2.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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