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CAS 13452-16-9 5-Chloro-2-Methyl-6-Nitrobenzoxazole molecular structure lightbox
CAS RN: 13452-16-9

5-Chloro-2-Methyl-6-Nitrobenzoxazole

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260304 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-042357
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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 13452-16-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

13452-16-9 / 5-chloro-2-methyl-6-nitro-1,3-benzoxazole

Standard CAS: 13452-16-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13452-16-9
Multi CAS
No
Molecular Formula
C8H5ClN2O3
Molecular Weight
212.590000
Exact Mass
211.998870
SMILES
CC1=NC2=CC(=C(C=C2O1)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H5ClN2O3/c1-4-10-6-2-5(9)7(11(12)13)3-8(6)14-4/h2-3H,1H3
InChIKey
HLNUPKJPTAHIEV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
50.41
TPSA
69.17

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

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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