2-amino-N-(3-ethynylphenyl)acetamide hydrochloride

• ChemBase ID: 260762
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: C(#C)c1cc(NC(=O)CN)ccc1.Cl
• Canonical SMILES: NCC(=O)Nc1cccc(c1)C#C.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c1-2-8-4-3-5-9(6-8)12-10(13)7-11;/h1,3-6H,7,11H2,(H,12,13);1H
• InChIKey: GCDUJSHNJQUWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3-ethynylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(3-ethynylphenyl)acetamide hydrochloride
• Synonyms: 2-amino-N-(3-ethynylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD12197369
• PubChem SID: 164316672
• PubChem CID: 45791625

CALCULATED PROPERTIES

• Acid pKa: 13.317664
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9353956
• LogD (pH = 7.4): -0.24099314
• Log P: 0.43766162
• Molar Refractivity: 49.453 cm^3
• Polarizability: 19.308226 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.52

Product Information

• Purity: 95%