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CAS 13920-98-4 2-BENZOXAZOLONE-5-METHYLSULFONE molecular structure lightbox
CAS RN: 13920-98-4

2-BENZOXAZOLONE-5-METHYLSULFONE

  • Product code: SSC-049608
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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: ≥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 13920-98-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

13920-98-4 / 5-methylsulfonyl-3H-1,3-benzoxazol-2-one

Standard CAS: 13920-98-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13920-98-4
Multi CAS
No
Molecular Formula
C8H7NO4S
Molecular Weight
213.210000
Exact Mass
213.009579
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)OC(=O)N2
InChI
InChI=1S/C8H7NO4S/c1-14(11,12)5-2-3-7-6(4-5)9-8(10)13-7/h2-4H,1H3,(H,9,10)
InChIKey
QUKRTJQSGPLQKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.94
TPSA
80.14

LogP / Solubility

WLOGP
0.52
MLOGP
0.46
XLogP3
0.4
Consensus LogP
0.46
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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