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CAS 525-76-8 2-METHYL-3,1-BENZOXAZA-4-ONE molecular structure lightbox
CAS RN: 525-76-8

2-METHYL-3,1-BENZOXAZA-4-ONE

  • Product code: SSC-159625
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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: ≥98%
  • 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 525-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

525-76-8 / 2-methyl-3,1-benzoxazin-4-one

Standard CAS: 525-76-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
525-76-8
Multi CAS
Yes
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
InChI
InChI=1S/C9H7NO2/c1-6-10-8-5-3-2-4-7(8)9(11)12-6/h2-5H,1H3
InChIKey
WMQSKECCMQRJRX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
10
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
45.02
TPSA
43.1

LogP / Solubility

WLOGP
1.5
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.37
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.95
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)
-2.64

Drug-likeness / Medicinal Chemistry

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

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