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

• ChemBase ID: 799874
• Molecular Formular: C8H14ClN3O2
• Molecular Mass: 219.66866
• Monoisotopic Mass: 219.07745438
• SMILES: Cl.o1c(=O)[nH]nc1C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=O)o1.Cl
• InChI: InChI=1S/C8H13N3O2.ClH/c1-11-4-2-6(3-5-11)7-9-10-8(12)13-7;/h6H,2-5H2,1H3,(H,10,12);1H
• InChIKey: BQVJBQWGCLLOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1046079-66-6

CALCULATED PROPERTIES

• Acid pKa: 7.547685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3302042
• LogD (pH = 7.4): -0.71694887
• Log P: -0.5097215
• Molar Refractivity: 46.9421 cm^3
• Polarizability: 18.214924 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%