2-methoxy-2-methylpropanal

CAS No.：

Cat. No.: SC251048

Available on Request

Price on Request

Bulk Inquiry

Product Name :2-methoxy-2-methylpropanal

Cat. No.: :SC251048

Purity / Specification :—

CAS No. :36133-35-4

MDL No. :MFCD2467444

Molecular Formula :C₅H₁₀O₂

LogP :0.20

Molecular Weight :102.13

TPSA :26.3

Category :Building Blocks

HSN Code :—

SMILES Code :COC(C)(C)C=O

Melting Point :—

InChI Key : :HSCUZOQCNBPBST-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✓ 102.1 Da

LogP ≤ 5✓ 0.20

HBD ≤ 5✓ 0

HBA ≤ 10✓ 2

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

49/100

Fragment / low drug-likeness

Predicted LogP

0.20log 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.