tert-butyl 4-hydroxy-1,2-oxazolidine-2-carboxylate

• ChemBase ID: 42732
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: N1(C(=O)OC(C)(C)C)OCC(C1)O
• Canonical SMILES: OC1CON(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO4/c1-8(2,3)13-7(11)9-4-6(10)5-12-9/h6,10H,4-5H2,1-3H3
• InChIKey: VSQPEDPYPBOLOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-1,2-oxazolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-1,2-oxazolidine-2-carboxylate
• Synonyms: tert-Butyl 4-hydroxydihydro-2(3H)-isoxazolecarboxylate

Database IDs

• CAS Number: 878385-72-9,1092454-84-6
• MDL Number: MFCD07698596
• PubChem SID: 162047495
• PubChem CID: 22476535

CALCULATED PROPERTIES

• Acid pKa: 13.921863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.43955764
• LogD (pH = 7.4): 0.4395575
• Log P: 0.43955764
• Molar Refractivity: 45.0322 cm^3
• Polarizability: 18.063429 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37 °C; 35-37°C

Safety Information

• Storage Condition: Store under N2 at 4°C
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%