2,2-dimethoxyethanamine

CAS No.：

Cat. No.: SC251524

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Product Name :2,2-dimethoxyethanamine

Cat. No.: :SC251524

Purity / Specification :—

CAS No. :22483-09-6

MDL No. :—

Molecular Formula :C₄H₁₁NO₂

LogP :-0.80

Molecular Weight :105.14

TPSA :44.5

Category :API Intermediates

HSN Code :—

SMILES Code :COC(CN)OC

Melting Point :-45 °C

InChI Key : :QKWWDTYDYOFRJL-UHFFFAOYSA-N

Boiling Point :128 °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✓ 105.1 Da

LogP ≤ 5✓ -0.80

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

48/100

Fragment / low drug-likeness

Predicted LogP

-0.80log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 44.5Å² · 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.