3-(pyrrolidin-2-yl)-1,2-oxazole hydrochloride

• ChemBase ID: 55513
• Molecular Formular: C7H11ClN2O
• Molecular Mass: 174.62804
• Monoisotopic Mass: 174.05599066
• SMILES: C1(CCCN1)c1nocc1.Cl
• Canonical SMILES: C1CNC(C1)c1nocc1.Cl
• InChI: InChI=1S/C7H10N2O.ClH/c1-2-6(8-4-1)7-3-5-10-9-7;/h3,5-6,8H,1-2,4H2;1H
• InChIKey: JEYXPTZFPMHYOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-2-yl)-1,2-oxazole hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-2-yl)-1,2-oxazole hydrochloride
• Synonyms: 3-Pyrrolidin-2-ylisoxazole hydrochloride

Database IDs

• MDL Number: MFCD18071334
• PubChem SID: 162060276
• PubChem CID: 56773603

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3940096
• LogD (pH = 7.4): -0.8575202
• Log P: 0.5953657
• Molar Refractivity: 37.5121 cm^3
• Polarizability: 14.4789915 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false