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CAS 1002726-59-1 2,2-DIMETHYL-6-NITRO-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE molecular structure lightbox
CAS RN: 1002726-59-1

2,2-DIMETHYL-6-NITRO-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250302 1g In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250625 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250311 5g In stock Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-000701
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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, 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 1002726-59-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1002726-59-1 / 2,2-dimethyl-6-nitro-4H-pyrido[3,2-b][1,4]oxazin-3-one

2,2-DIMETHYL-6-NITRO-2H,3H,4H-PYRIDO[3,2-B][1,4]OXAZIN-3-ONE | 2,2-dimethyl-6-nitro-2H,3H,4H-pyrido(3,2-b)(1,4)oxazin-3-one | RefChem:441379

Standard CAS: 1002726-59-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1002726-59-1
Multi CAS
No
Molecular Formula
C9H9N3O4
Molecular Weight
223.190000
Exact Mass
223.059306
SMILES
CC1(C(=O)NC2=C(O1)C=CC(=N2)[N+](=O)[O-])C
InChI
InChI=1S/C9H9N3O4/c1-9(2)8(13)11-7-5(16-9)3-4-6(10-7)12(14)15/h3-4H,1-2H3,(H,10,11,13)
InChIKey
QPNDHHGIJAMRMD-UHFFFAOYSA-N
Synonyms
2,2-DIMETHYL-6-NITRO-2H,3H,4H-PYRIDO[3,2-B][1,4]OXAZIN-3-ONE 2,2-dimethyl-6-nitro-2H,3H,4H-pyrido(3,2-b)(1,4)oxazin-3-one RefChem:441379 800-274-9 2,2-dimethyl-6-nitro-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.23
TPSA
94.36

LogP / Solubility

WLOGP
1.1
MLOGP
0.97
XLogP3
0.9
Consensus LogP
0.99
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-3.3

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation] H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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