1-(chloromethyl)-4-cyclopropylbenzene

CAS No.：

Cat. No.: SC251221

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Product Name :1-(chloromethyl)-4-cyclopropylbenzene

Cat. No.: :SC251221

Purity / Specification :—

CAS No. :20034-53-1

MDL No. :—

Molecular Formula :C₁₀H₁₁Cl

LogP :3.20

Molecular Weight :166.65

TPSA :0.0

Category :CRO / Contract Research

HSN Code :—

SMILES Code :C1CC1C2=CC=C(C=C2)CCl

Melting Point :—

InChI Key : :CYCMQTGQXRAJIR-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✓ 166.6 Da

LogP ≤ 5✓ 3.20

HBD ≤ 5✓ 0

HBA ≤ 10✓ 0

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

53/100

Fragment / low drug-likeness

Predicted LogP

3.20log units

Lipophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 0.0Å² · 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.