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CAS 1422955-31-4 2,1,3-Benzoxadiazol-5-aMine, N-(3-chloro-5-fluorophenyl)-4-nitro- molecular structure lightbox
CAS RN: 1422955-31-4

2,1,3-Benzoxadiazol-5-aMine, N-(3-chloro-5-fluorophenyl)-4-nitro-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260416 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-053083
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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 1422955-31-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1422955-31-4 / N-(3-chloro-5-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

Standard CAS: 1422955-31-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1422955-31-4
Multi CAS
No
Molecular Formula
C12H6ClFN4O3
Molecular Weight
308.650000
Exact Mass
308.011246
SMILES
C1=CC2=NON=C2C(=C1NC3=CC(=CC(=C3)Cl)F)[N+](=O)[O-]
InChI
InChI=1S/C12H6ClFN4O3/c13-6-3-7(14)5-8(4-6)15-10-2-1-9-11(17-21-16-9)12(10)18(19)20/h1-5,15H
InChIKey
CDQUJZKBRAFWNG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
73.15
TPSA
94.09

LogP / Solubility

WLOGP
3.67
MLOGP
3.24
XLogP3
3.8
Consensus LogP
3.57
Log S (ESOL)
-4.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P270, P273, P301+P316, P321, P330, P405, and P501

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