2-chloro-N-(quinolin-3-yl)propanamide

• ChemBase ID: 72109
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: C(=O)(Nc1cc2c(nc1)cccc2)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cnc2c(c1)cccc2
• InChI: InChI=1S/C12H11ClN2O/c1-8(13)12(16)15-10-6-9-4-2-3-5-11(9)14-7-10/h2-8H,1H3,(H,15,16)
• InChIKey: AOZIQRTWMQQNOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(quinolin-3-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(quinolin-3-yl)propanamide
• Synonyms: 2-Chloro-N-quinolin-3-ylpropanamide

Database IDs

• PubChem SID: 162103983
• PubChem CID: 43346759

CALCULATED PROPERTIES

• Acid pKa: 12.208402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.469226
• LogD (pH = 7.4): 2.4746428
• Log P: 2.4747188
• Molar Refractivity: 64.0894 cm^3
• Polarizability: 25.47851 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT