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

• ChemBase ID: 253857
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: N(C(=O)C(Cl)C)c1c2c(nccc2)ccc1
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc2c1cccn2
• InChI: InChI=1S/C12H11ClN2O/c1-8(13)12(16)15-11-6-2-5-10-9(11)4-3-7-14-10/h2-8H,1H3,(H,15,16)
• InChIKey: KMLNZLIMQZFCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(quinolin-5-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(quinolin-5-yl)propanamide
• Synonyms: 2-chloro-N-quinolin-5-ylpropanamide

Database IDs

• MDL Number: MFCD09945534
• PubChem SID: 164309767
• PubChem CID: 24706081

CALCULATED PROPERTIES

• Acid pKa: 12.671571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4515402
• LogD (pH = 7.4): 2.4744163
• Log P: 2.4747188
• Molar Refractivity: 64.0894 cm^3
• Polarizability: 25.479683 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.811

Product Information

• Purity: 95%