2-amino-N-(quinolin-5-yl)acetamide

• ChemBase ID: 273327
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: c1(NC(=O)CN)c2c(nccc2)ccc1
• Canonical SMILES: NCC(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C11H11N3O/c12-7-11(15)14-10-5-1-4-9-8(10)3-2-6-13-9/h1-6H,7,12H2,(H,14,15)
• InChIKey: QCCCNGDXOJKCIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(quinolin-5-yl)acetamide
• IUPAC Traditional name: 2-amino-N-(quinolin-5-yl)acetamide
• Synonyms: 2-amino-N-(quinolin-5-yl)acetamide

Database IDs

• MDL Number: MFCD09928515
• PubChem SID: 164329237
• PubChem CID: 24690354

CALCULATED PROPERTIES

• Acid pKa: 12.8121805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9519454
• LogD (pH = 7.4): -0.2344821
• Log P: 0.444481
• Molar Refractivity: 58.202 cm^3
• Polarizability: 23.369158 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.758

Product Information

• Purity: 95%