1,2-oxazolidin-4-ol hydrochloride

• ChemBase ID: 41330
• Molecular Formular: C3H8ClNO2
• Molecular Mass: 125.55412
• Monoisotopic Mass: 125.02435618
• SMILES: N1OCC(C1)O.Cl
• Canonical SMILES: OC1CONC1.Cl
• InChI: InChI=1S/C3H7NO2.ClH/c5-3-1-4-6-2-3;/h3-5H,1-2H2;1H
• InChIKey: LLCWGQYEQKYRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazolidin-4-ol hydrochloride
• IUPAC Traditional name: 1,2-oxazolidin-4-ol hydrochloride
• Synonyms: Tetrahydro-4-isoxazolol hydrochloride

Database IDs

• CAS Number: 82409-18-5
• MDL Number: MFCD01114602
• PubChem SID: 162046093
• PubChem CID: 12932473

CALCULATED PROPERTIES

• Acid pKa: 13.958145
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96700966
• LogD (pH = 7.4): -0.94106066
• Log P: -0.9407195
• Molar Refractivity: 30.652 cm^3
• Polarizability: 8.425252 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 157 °C; 154-157°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%