5-(piperidin-3-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride

• ChemBase ID: 799860
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: Cl.o1c(=O)[nH]nc1C1CCCNC1
• Canonical SMILES: O=c1[nH]nc(o1)C1CCCNC1.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c11-7-10-9-6(12-7)5-2-1-3-8-4-5;/h5,8H,1-4H2,(H,10,11);1H
• InChIKey: CPKCMSAECIGZOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-3-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride
• IUPAC Traditional name: 5-(piperidin-3-yl)-3H-1,3,4-oxadiazol-2-one hydrochloride
• Synonyms: 5-(piperidin-3-yl)-1,3,4-oxadiazol-2(3H)-one hydrochloride

Database IDs

• CAS Number: 1046079-37-1

CALCULATED PROPERTIES

• Acid pKa: 7.023242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.447029
• LogD (pH = 7.4): -1.1473175
• Log P: -1.0365419
• Molar Refractivity: 41.4934 cm^3
• Polarizability: 16.38912 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%