Methyl 1-bromocyclopropane-1-carboxylate

CAS No.：

Cat. No.: SC251147

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Product Name :Methyl 1-bromocyclopropane-1-carboxylate

Cat. No.: :SC251147

Purity / Specification :—

CAS No. :96999-01-8

MDL No. :MFCD12922645

Molecular Formula :C₅H₇BrO₂

LogP :1.30

Molecular Weight :179.01

TPSA :26.3

Category :Agrochemicals

HSN Code :—

SMILES Code :COC(=O)C1(CC1)Br

Melting Point :—

InChI Key : :RESWQIUWQHUEAW-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✓ 179.0 Da

LogP ≤ 5✓ 1.30

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

65/100

Moderate — typical building block

Predicted LogP

1.30log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 26.3Å² · 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.