3-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

• ChemBase ID: 245029
• Molecular Formular: C6H10ClN3O
• Molecular Mass: 175.6161
• Monoisotopic Mass: 175.05123964
• SMILES: c1(ncon1)C1NCCC1.Cl
• Canonical SMILES: C1CNC(C1)c1nocn1.Cl
• InChI: InChI=1S/C6H9N3O.ClH/c1-2-5(7-3-1)6-8-4-10-9-6;/h4-5,7H,1-3H2;1H
• InChIKey: ZIHSYSOJEMCOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• IUPAC Traditional name: 3-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride
• Synonyms: 3-(pyrrolidin-2-yl)-1,2,4-oxadiazole hydrochloride

Database IDs

• MDL Number: MFCD22741292
• PubChem SID: 164300939
• PubChem CID: 71757643

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.050029
• LogD (pH = 7.4): -0.31125408
• Log P: 0.3079663
• Molar Refractivity: 36.7191 cm^3
• Polarizability: 13.641893 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.714

Product Information

• Purity: 95%