2-chloro-1-(6-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 252391
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: N1(c2c(cc(cc2)OC)CCC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCCc2c1ccc(c2)OC
• InChI: InChI=1S/C12H14ClNO2/c1-16-10-4-5-11-9(7-10)3-2-6-14(11)12(15)8-13/h4-5,7H,2-3,6,8H2,1H3
• InChIKey: XJPUWRWIBSSPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(6-methoxy-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-(chloroacetyl)-6-methoxy-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09376367
• PubChem SID: 164308301
• PubChem CID: 16227198

CALCULATED PROPERTIES

• Acid pKa: 16.78962
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.939152
• LogD (pH = 7.4): 1.939152
• Log P: 1.939152
• Molar Refractivity: 63.1639 cm^3
• Polarizability: 24.360188 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.388

Product Information

• Purity: 95%