2-amino-N-(quinolin-3-yl)acetamide

• ChemBase ID: 272982
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c2c(cc(NC(=O)CN)c1)cccc2
• Canonical SMILES: NCC(=O)Nc1cnc2c(c1)cccc2
• InChI: InChI=1S/C11H11N3O/c12-6-11(15)14-9-5-8-3-1-2-4-10(8)13-7-9/h1-5,7H,6,12H2,(H,14,15)
• InChIKey: SPBWTYUYAUPBAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(quinolin-3-yl)acetamide
• IUPAC Traditional name: 2-amino-N-(quinolin-3-yl)acetamide
• Synonyms: 2-amino-N-(quinolin-3-yl)acetamide

Database IDs

• MDL Number: MFCD12126161
• PubChem SID: 164328892
• PubChem CID: 43704706

CALCULATED PROPERTIES

• Acid pKa: 12.333915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9340508
• LogD (pH = 7.4): -0.23426642
• Log P: 0.444481
• Molar Refractivity: 58.202 cm^3
• Polarizability: 23.36795 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.965

Product Information

• Purity: 95%