5-[(methylamino)methyl]-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride

• ChemBase ID: 799863
• Molecular Formular: C4H8ClN3O2
• Molecular Mass: 165.57822
• Monoisotopic Mass: 165.03050419
• SMILES: Cl.o1c(=O)[nH]nc1CNC
• Canonical SMILES: CNCc1n[nH]c(=O)o1.Cl
• InChI: InChI=1S/C4H7N3O2.ClH/c1-5-2-3-6-7-4(8)9-3;/h5H,2H2,1H3,(H,7,8);1H
• InChIKey: CCVASKUEYWRHFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1046079-42-8

CALCULATED PROPERTIES

• Acid pKa: 6.4107065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3251424
• LogD (pH = 7.4): -1.4546322
• Log P: -1.4853778
• Molar Refractivity: 29.3501 cm^3
• Polarizability: 11.636719 Å^3
• Polar Surface Area: 62.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%