2-chloro-1,1-dimethoxyethane

CAS No.：

Cat. No.: SC251523

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Product Name :2-chloro-1,1-dimethoxyethane

Cat. No.: :SC251523

Purity / Specification :—

CAS No. :97-97-2

MDL No. :—

Molecular Formula :C₄H₉ClO₂

LogP :0.70

Molecular Weight :124.56

TPSA :18.5

Category :API Impurities

HSN Code :—

SMILES Code :COC(CCl)OC

Melting Point :—

InChI Key : :CRZJPEIBPQWDGJ-UHFFFAOYSA-N

Boiling Point :127.5 °C @760 [mm Hg]

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✓ 124.6 Da

LogP ≤ 5✓ 0.70

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

52/100

Fragment / low drug-likeness

Predicted LogP

0.70log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 18.5Å² · 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.