tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate

• ChemBase ID: 70691
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: N1(C(COCC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1COCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h8,12H,4-7H2,1-3H3
• InChIKey: AIQSXVGBMCJQAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate
• Synonyms: 4-Boc-(3-Hydroxymethyl)morpholine; TERT-BUTYL 3-(HYDROXYMETHYL)MORPHOLINE-4-CARBOXYLATE

Database IDs

• CAS Number: 473923-56-7; 135065-69-9
• MDL Number: MFCD04038649
• PubChem SID: 162036404
• PubChem CID: 5058359

CALCULATED PROPERTIES

• Acid pKa: 15.016457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24147919
• LogD (pH = 7.4): 0.24147919
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%