N-(5-methyl-1,2-oxazol-3-yl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 258186
• Molecular Formular: C7H12ClN3O2
• Molecular Mass: 205.64208
• Monoisotopic Mass: 205.06180432
• SMILES: c1(noc(c1)C)NC(=O)CNC.Cl
• Canonical SMILES: CNCC(=O)Nc1noc(c1)C.Cl
• InChI: InChI=1S/C7H11N3O2.ClH/c1-5-3-6(10-12-5)9-7(11)4-8-2;/h3,8H,4H2,1-2H3,(H,9,10,11);1H
• InChIKey: WLENVUVDHLXQLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,2-oxazol-3-yl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(5-methyl-1,2-oxazol-3-yl)-2-(methylamino)acetamide hydrochloride
• Synonyms: 2-(methylamino)-N-(5-methylisoxazol-3-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD11505633
• PubChem SID: 164314096
• PubChem CID: 43810744

CALCULATED PROPERTIES

• Acid pKa: 11.062657
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7900965
• LogD (pH = 7.4): -1.0734807
• Log P: -0.122029014
• Molar Refractivity: 45.9605 cm^3
• Polarizability: 16.391417 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): -0.356

Product Information

• Purity: 95%