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CAS 28955-71-7 4 – nitro – 2(3H) – benzoxazolone molecular structure lightbox
CAS RN: 28955-71-7

4 – nitro – 2(3H) – benzoxazolone

  • Product code: SSC-131028
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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 28955-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

28955-71-7 / 4-nitro-3H-1,3-benzoxazol-2-one

Standard CAS: 28955-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28955-71-7
Multi CAS
No
Molecular Formula
C7H4N2O4
Molecular Weight
180.120000
Exact Mass
180.017107
InChI
InChI=1S/C7H4N2O4/c10-7-8-6-4(9(11)12)2-1-3-5(6)13-7/h1-3H,(H,8,10)
InChIKey
IXZMRVOOBBPFIZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
43.49
TPSA
89.14

LogP / Solubility

WLOGP
1.03
MLOGP
0.9
XLogP3
1
Consensus LogP
0.98
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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