3-chloro-7-nitro-1,2-benzoxazole

CAS No.：

Cat. No.: SC261729

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Product Name :3-chloro-7-nitro-1,2-benzoxazole

Cat. No.: :SC261729

Purity / Specification :—

CAS No. :178747-55-2

MDL No. :—

Molecular Formula :C₇H₃ClN₂O₃

LogP :2.50

Molecular Weight :198.56

TPSA :71.9

Category :CRO / Contract Research

HSN Code :—

SMILES Code :O=[N+]([O-])c1cccc2c(Cl)noc12

Melting Point :—

InChI Key : :QYZFVJOFHSZWDM-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 198.6 Da

LogP ≤ 5✓ 2.50

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

82/100

Good drug-like profile

Predicted LogP

2.50log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS± borderline

TPSA 71.9Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.