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CAS 1365965-22-5 2,2-dimethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one molecular structure lightbox
CAS RN: 1365965-22-5

2,2-dimethyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251108 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-045631
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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 1365965-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1365965-22-5 / 2,2-dimethyl-5-nitro-4H-1,4-benzoxazin-3-one

Standard CAS: 1365965-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1365965-22-5
Multi CAS
No
Molecular Formula
C10H10N2O4
Molecular Weight
222.200000
Exact Mass
222.064057
SMILES
CC1(C(=O)NC2=C(C=CC=C2O1)[N+](=O)[O-])C
InChI
InChI=1S/C10H10N2O4/c1-10(2)9(13)11-8-6(12(14)15)4-3-5-7(8)16-10/h3-5H,1-2H3,(H,11,13)
InChIKey
SYDFLNCVEDQAFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.43
TPSA
81.47

LogP / Solubility

WLOGP
1.7
MLOGP
1.5
XLogP3
1.3
Consensus LogP
1.5
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
Class (SILICOS-IT)
Moderately 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)
-2.87

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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