2-chloro-N-[2-(quinolin-8-yl)ethyl]acetamide hydrochloride

• ChemBase ID: 238896
• Molecular Formular: C13H14Cl2N2O
• Molecular Mass: 285.16906
• Monoisotopic Mass: 284.04831844
• SMILES: c12ncccc2cccc1CCNC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)NCCc1cccc2c1nccc2.Cl
• InChI: InChI=1S/C13H13ClN2O.ClH/c14-9-12(17)15-8-6-11-4-1-3-10-5-2-7-16-13(10)11;/h1-5,7H,6,8-9H2,(H,15,17);1H
• InChIKey: OLPVINGPGYRWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(quinolin-8-yl)ethyl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[2-(quinolin-8-yl)ethyl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[2-(quinolin-8-yl)ethyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD22378651
• PubChem SID: 164294806
• PubChem CID: 71756259

CALCULATED PROPERTIES

• Acid pKa: 13.282614
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8775082
• LogD (pH = 7.4): 1.9012085
• Log P: 1.9015205
• Molar Refractivity: 67.4047 cm^3
• Polarizability: 27.330513 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%