2-amino-N-(prop-2-yn-1-yl)acetamide hydrochloride

• ChemBase ID: 266242
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: C(#C)CNC(=O)CN.Cl
• Canonical SMILES: NCC(=O)NCC#C.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c1-2-3-7-5(8)4-6;/h1H,3-4,6H2,(H,7,8);1H
• InChIKey: UKMLWGLTMFEAHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(prop-2-yn-1-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(prop-2-yn-1-yl)acetamide hydrochloride
• Synonyms: 2-amino-N-(prop-2-yn-1-yl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD15209627
• PubChem SID: 164322152
• PubChem CID: 47002635

CALCULATED PROPERTIES

• Acid pKa: 13.090995
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.995029
• LogD (pH = 7.4): -2.311759
• Log P: -1.5026591
• Molar Refractivity: 30.3025 cm^3
• Polarizability: 11.589615 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -1.005

Product Information

• Purity: 95%