2-chloro-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 16573
• Molecular Formular: C11H12ClNO
• Molecular Mass: 209.67208
• Monoisotopic Mass: 209.06074169
• SMILES: c12N(CCCc1cccc2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C11H12ClNO/c12-8-11(14)13-7-3-5-9-4-1-2-6-10(9)13/h1-2,4,6H,3,5,7-8H2
• InChIKey: CTCLPENRFAHENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 2-Chloro-1-(3,4-dihydro-2H-quinolin-1-yl)-ethanone

Database IDs

• CAS Number: 28668-58-8
• MDL Number: MFCD00461798
• PubChem SID: 160979880
• PubChem CID: 240137

CALCULATED PROPERTIES

• Acid pKa: 16.78486
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0968232
• LogD (pH = 7.4): 2.0968232
• Log P: 2.0968232
• Molar Refractivity: 56.7007 cm^3
• Polarizability: 21.824764 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false