(2-bromo-3-methoxy-3-nitro-propylidene)amine

CAS No.：

Cat. No.: SC251022

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Product Name :(2-bromo-3-methoxy-3-nitro-propylidene)amine

Cat. No.: :SC251022

Purity / Specification :—

CAS No. :2924710-37-0

MDL No. :—

Molecular Formula :C₆H₆BrN₃O₃

LogP :0.87

Molecular Weight :248.04

TPSA :54.4

Category :Building Blocks

HSN Code :—

SMILES Code :COc1nc(N)c([N+](=O)[O-])cc1Br

Melting Point :—

InChI Key : :RJUQFVVTWROHSV-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✓ 248.0 Da

LogP ≤ 5✓ 0.87

HBD ≤ 5✓ 0

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

83/100

Good drug-like profile

Predicted LogP

0.87log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 54.4Å² · 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.