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

• ChemBase ID: 799864
• Molecular Formular: C4H8ClN3O2
• Molecular Mass: 165.57822
• Monoisotopic Mass: 165.03050419
• SMILES: Cl.o1c(=O)[nH]nc1C(C)N
• Canonical SMILES: CC(c1n[nH]c(=O)o1)N.Cl
• InChI: InChI=1S/C4H7N3O2.ClH/c1-2(5)3-6-7-4(8)9-3;/h2H,5H2,1H3,(H,7,8);1H
• InChIKey: QIBWUYSPCSXIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211595-56-0

CALCULATED PROPERTIES

• Acid pKa: 6.4789486
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2745316
• LogD (pH = 7.4): -1.3395934
• Log P: -1.3906761
• Molar Refractivity: 29.0694 cm^3
• Polarizability: 11.636719 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%