2-[3-(pyrrolidin-3-yl)-1,2-oxazol-5-yl]ethan-1-ol hydrochloride

• ChemBase ID: 62825
• Molecular Formular: C9H15ClN2O2
• Molecular Mass: 218.6806
• Monoisotopic Mass: 218.08220541
• SMILES: n1c(cc(o1)CCO)C1CNCC1.Cl
• Canonical SMILES: OCCc1onc(c1)C1CNCC1.Cl
• InChI: InChI=1S/C9H14N2O2.ClH/c12-4-2-8-5-9(11-13-8)7-1-3-10-6-7;/h5,7,10,12H,1-4,6H2;1H
• InChIKey: HPSMHCDXGYUFOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(pyrrolidin-3-yl)-1,2-oxazol-5-yl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[3-(pyrrolidin-3-yl)-1,2-oxazol-5-yl]ethanol hydrochloride
• Synonyms: 2-(3-Pyrrolidin-3-yl-isoxazol-5-yl)-ethanol hydrochloride

Database IDs

• MDL Number: MFCD21606095
• PubChem SID: 162028564
• PubChem CID: 71298829

CALCULATED PROPERTIES

• Acid pKa: 15.437597
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7360098
• LogD (pH = 7.4): -3.3103483
• Log P: -0.50331086
• Molar Refractivity: 49.3269 cm^3
• Polarizability: 18.647652 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false