6-(2-chloroethoxy)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 268021
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: N1c2c(cc(cc2)OCCCl)CCC1=O
• Canonical SMILES: ClCCOc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C11H12ClNO2/c12-5-6-15-9-2-3-10-8(7-9)1-4-11(14)13-10/h2-3,7H,1,4-6H2,(H,13,14)
• InChIKey: KIOSOBUPSAUORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-chloroethoxy)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-(2-chloroethoxy)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-(2-chloroethoxy)-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD11164751
• PubChem SID: 164323931
• PubChem CID: 12899430

CALCULATED PROPERTIES

• Acid pKa: 14.412774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0234375
• LogD (pH = 7.4): 2.0234375
• Log P: 2.0234375
• Molar Refractivity: 59.9924 cm^3
• Polarizability: 22.526094 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.963

Product Information

• Purity: 95%