tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate

• ChemBase ID: 61513
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(N1CC(OCC1)CO)OC(C)(C)C
• Canonical SMILES: OCC1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-8(6-11)7-12/h8,12H,4-7H2,1-3H3
• InChIKey: FJYBLMJHXRWDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 2-(hydroxymethyl)morpholine-4-carboxylate
• Synonyms: tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate; tert-Butyl 2-(hydroxymethyl)morpholine-4-carboxylate; 4-Boc-2-Hydroxymethylmorpholine; 2-(Hydroxymethyl)-4-morpholinecarboxylic Acid 1,1-Dimethylethyl Ester; tert-Butyl 2-(Hydroxymethyl)morpholine-4-carboxylate; N-Boc-2-Hydroxymethylmorpholine; 2-Hydroxymethylmorpholine-4-carboxylic Acid tert-Butyl Ester

Database IDs

• CAS Number: 135065-76-8; 135065-69-9
• MDL Number: MFCD09260606; MFCD03426270
• PubChem SID: 162027254
• PubChem CID: 5201202

CALCULATED PROPERTIES

• Acid pKa: 14.635357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24147919
• LogD (pH = 7.4): 0.24147917
• Log P: 0.24147919
• Molar Refractivity: 54.7255 cm^3
• Polarizability: 21.70826 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate
• Apperance: Colourless Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95+%; 98%

DETAILS

Toronto Research Chemicals - H946480

Intermediate in the preparation of racemic analogs of Viloxazine.

REFERENCES

• Tamagnan, G., et al.: Bioorg. Med. Chem. Lett., et al.: 17, 533 (2007)