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CAS 21892-80-8 3-Methyl-2-benzoxazolinone molecular structure lightbox
CAS RN: 21892-80-8

3-Methyl-2-benzoxazolinone

  • Product code: SSC-105406
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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 21892-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

21892-80-8 / 3-methyl-1,3-benzoxazol-2-one

Standard CAS: 21892-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21892-80-8
Multi CAS
No
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
SMILES
CN1C2=CC=CC=C2OC1=O
InChI
InChI=1S/C8H7NO2/c1-9-6-4-2-3-5-7(6)11-8(9)10/h2-5H,1H3
InChIKey
QRMRRLXXFHXMBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
3
Molar refractivity
41.46
TPSA
35.14

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
1.3
Consensus LogP
1.14
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.57
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)
-2.83

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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