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CAS 141068-80-6 4-methyl-7-nitro-1,4-benzoxazin-3-one molecular structure lightbox
CAS RN: 141068-80-6

4-methyl-7-nitro-1,4-benzoxazin-3-one

  • Product code: SSC-051540
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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 141068-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

141068-80-6 / 4-methyl-7-nitro-1,4-benzoxazin-3-one

Standard CAS: 141068-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141068-80-6
Multi CAS
No
Molecular Formula
C9H8N2O4
Molecular Weight
208.170000
Exact Mass
208.048407
SMILES
CN1C(=O)COC2=C1C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O4/c1-10-7-3-2-6(11(13)14)4-8(7)15-5-9(10)12/h2-4H,5H2,1H3
InChIKey
ZBHRAYSDUNQXKV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
52
TPSA
72.68

LogP / Solubility

WLOGP
0.95
MLOGP
0.84
XLogP3
0.9
Consensus LogP
0.9
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.92
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)
-3.32

Drug-likeness / Medicinal Chemistry

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

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