3-[N-(prop-2-yn-1-yl)acetamido]benzoic acid

• ChemBase ID: 255041
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: N(c1cc(C(=O)O)ccc1)(C(=O)C)CC#C
• Canonical SMILES: C#CCN(c1cccc(c1)C(=O)O)C(=O)C
• InChI: InChI=1S/C12H11NO3/c1-3-7-13(9(2)14)11-6-4-5-10(8-11)12(15)16/h1,4-6,8H,7H2,2H3,(H,15,16)
• InChIKey: HKNFADKILNIINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(prop-2-yn-1-yl)acetamido]benzoic acid
• IUPAC Traditional name: 3-[N-(prop-2-yn-1-yl)acetamido]benzoic acid
• Synonyms: 3-[acetyl(prop-2-ynyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD09971392
• PubChem SID: 164310951
• PubChem CID: 28819089

CALCULATED PROPERTIES

• Acid pKa: 3.9116871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6337441
• LogD (pH = 7.4): -2.2468257
• Log P: 0.96068823
• Molar Refractivity: 58.8733 cm^3
• Polarizability: 21.981024 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.61

Product Information

• Purity: 95%