1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-oxazin-5-ylium-4-yl]ethanone

CAS No.：

Cat. No.: SC25835

Available on Request

Price on Request

Bulk Inquiry

Product Name :1-[5-(hydroxymethyl)-3,5-dihydro-2H-1,4-oxazin-5-ylium-4-yl]ethanone

Cat. No.: :SC25835

Purity / Specification :—

CAS No. :1846560-19-7

MDL No. :—

Molecular Formula :C₇H₁₃NO₃

LogP :-0.77

Molecular Weight :159.19

TPSA :49.8

Category :Building Blocks

HSN Code :—

SMILES Code :CC(=O)N1CCOC[C@@H]1CO

Melting Point :—

InChI Key : :WTNLAHQPYZTETR-ZETCQYMHSA-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✓ 159.2 Da

LogP ≤ 5✓ -0.77

HBD ≤ 5✓ 1

HBA ≤ 10✓ 3

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

54/100

Fragment / low drug-likeness

Predicted LogP

-0.77log units

Hydrophilic

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 49.8Å² · 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.