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

• ChemBase ID: 62158
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: n1c(cc(o1)CCO)C1NCCC1
• Canonical SMILES: OCCc1onc(c1)C1CCCN1
• InChI: InChI=1S/C9H14N2O2/c12-5-3-7-6-9(11-13-7)8-2-1-4-10-8/h6,8,10,12H,1-5H2
• InChIKey: CPJIYFNFJJPELC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605804
• PubChem SID: 162027897
• PubChem CID: 66509229

CALCULATED PROPERTIES

• Acid pKa: 15.423152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.188587
• LogD (pH = 7.4): -1.6605636
• Log P: -0.19202322
• Molar Refractivity: 49.0709 cm^3
• Polarizability: 18.722095 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