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

• ChemBase ID: 252601
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1(NC(=O)CCl)c2c(nccc2)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc2c1cccn2
• InChI: InChI=1S/C11H9ClN2O/c12-7-11(15)14-10-5-1-4-9-8(10)3-2-6-13-9/h1-6H,7H2,(H,14,15)
• InChIKey: IQXGPGINYWVRSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(quinolin-5-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(quinolin-5-yl)acetamide
• Synonyms: 2-chloro-N-quinolin-5-ylacetamide; 2-chloro-N-5-quinolinylacetamide

Database IDs

• CAS Number: 121221-08-7
• MDL Number: MFCD02049243
• PubChem SID: 164308511
• PubChem CID: 856019

CALCULATED PROPERTIES

• Acid pKa: 12.781444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8826021
• LogD (pH = 7.4): 1.9056503
• Log P: 1.9059546
• Molar Refractivity: 59.5955 cm^3
• Polarizability: 23.63641 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.282

Product Information

• Purity: 95%