3-(1,2-oxazolidin-2-yl)propanoic acid hydrochloride

• ChemBase ID: 144153
• Molecular Formular: C6H12ClNO3
• Molecular Mass: 181.61738
• Monoisotopic Mass: 181.05057093
• SMILES: C1CN(OC1)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1CCCO1.Cl
• InChI: InChI=1S/C6H11NO3.ClH/c8-6(9)2-4-7-3-1-5-10-7;/h1-5H2,(H,8,9);1H
• InChIKey: KGEJSCNOIGFANH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazolidin-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(1,2-oxazolidin-2-yl)propanoic acid hydrochloride
• Synonyms: 3-Isoxazolidin-2-ylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13186191
• PubChem SID: 162238370
• PubChem CID: 53398867

CALCULATED PROPERTIES

• Acid pKa: 4.4400887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6945357
• LogD (pH = 7.4): -3.455224
• Log P: -0.5933347
• Molar Refractivity: 34.6207 cm^3
• Polarizability: 13.865244 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12ClNO3

DETAILS

Sigma Aldrich - CBR00808

Other Notes
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Legal Information
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