2-(2-oxo-1,3-oxazolidin-3-yl)acetic acid

• ChemBase ID: 15794
• Molecular Formular: C5H7NO4
• Molecular Mass: 145.11338
• Monoisotopic Mass: 145.03750771
• SMILES: N1(CC(=O)O)C(=O)OCC1
• Canonical SMILES: OC(=O)CN1CCOC1=O
• InChI: InChI=1S/C5H7NO4/c7-4(8)3-6-1-2-10-5(6)9/h1-3H2,(H,7,8)
• InChIKey: VJVCFQBYLWXKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,3-oxazolidin-3-yl)acetic acid
• IUPAC Traditional name: (2-oxo-1,3-oxazolidin-3-yl)acetic acid
• Synonyms: (2-Oxo-1,3-oxazolidin-3-yl)acetic acid; (2-Oxo-1,3-oxazolidin-3-yl)acetic acid

Database IDs

• CAS Number: 75125-23-4
• MDL Number: MFCD05864587
• PubChem SID: 160979101
• PubChem CID: 12676756

CALCULATED PROPERTIES

• Acid pKa: 3.450655
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.696247
• LogD (pH = 7.4): -4.0467305
• Log P: -0.6571867
• Molar Refractivity: 29.9985 cm^3
• Polarizability: 11.886357 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-115°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Empirical Formula (Hill Notation): C5H7NO4

DETAILS

Sigma Aldrich - CBR00228

Other Notes
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Legal Information
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