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

• ChemBase ID: 292060
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: O=c1oc(C2CCNCC2)n[nH]1.Cl
• Canonical SMILES: O=c1[nH]nc(o1)C1CCNCC1.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c11-7-10-9-6(12-7)5-1-3-8-4-2-5;/h5,8H,1-4H2,(H,10,11);1H
• InChIKey: XIYYNNHQVKXBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1046079-35-9
• MDL Number: MFCD11109594
• PubChem SID: 180677591
• PubChem CID: 24950191

CALCULATED PROPERTIES

• Acid pKa: 7.5959344
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9803557
• LogD (pH = 7.4): -1.5384922
• Log P: -1.1299578
• Molar Refractivity: 41.6474 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: 95+%; 98%