5-amino-3-(1-phenylpropan-2-yl)-2,3-dihydro-1,2,3-oxadiazol-2-ium chloride

• ChemBase ID: 54840
• Molecular Formular: C11H16ClN3O
• Molecular Mass: 241.71724
• Monoisotopic Mass: 241.09818983
• SMILES: [Cl-].O1[NH2+]N(C(Cc2ccccc2)C)C=C1N
• Canonical SMILES: CC(N1[NH2+]OC(=C1)N)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C11H15N3O.ClH/c1-9(14-8-11(12)15-13-14)7-10-5-3-2-4-6-10;/h2-6,8-9,13H,7,12H2,1H3;1H
• InChIKey: MLOOCBHQXJABTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-(1-phenylpropan-2-yl)-2,3-dihydro-1,2,3-oxadiazol-2-ium chloride
• IUPAC Traditional name: 5-amino-3-(1-phenylpropan-2-yl)-2H-1,2,3-oxadiazol-2-ium chloride
• Synonyms: 5-Amino-3-(1-methyl-2-phenylethyl)-2,3-dihydro-1,2,3-oxadiazol-2-ium chloride

Database IDs

• CAS Number: 3441-64-3
• MDL Number: MFCD18800418
• PubChem SID: 162059603
• PubChem CID: 160690

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5612508
• LogD (pH = 7.4): 1.5767912
• Log P: 1.5769928
• Molar Refractivity: 79.7862 cm^3
• Polarizability: 22.912745 Å^3
• Polar Surface Area: 55.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false