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

• ChemBase ID: 799862
• Molecular Formular: C3H6ClN3O2
• Molecular Mass: 151.55164
• Monoisotopic Mass: 151.01485413
• SMILES: Cl.o1c(=O)[nH]nc1CN
• Canonical SMILES: NCc1n[nH]c(=O)o1.Cl
• InChI: InChI=1S/C3H5N3O2.ClH/c4-1-2-5-6-3(7)8-2;/h1,4H2,(H,6,7);1H
• InChIKey: YXRVNWLUNSADLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1046079-40-6

CALCULATED PROPERTIES

• Acid pKa: 6.5016093
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7681994
• LogD (pH = 7.4): -1.833961
• Log P: -1.8738471
• Molar Refractivity: 24.5755 cm^3
• Polarizability: 9.830163 Å^3
• Polar Surface Area: 76.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%