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

• ChemBase ID: 253919
• Molecular Formular: C13H16ClNO
• Molecular Mass: 237.72524
• Monoisotopic Mass: 237.09204182
• SMILES: N1(C(=O)C(Cl)C)c2c(CCC1C)cccc2
• Canonical SMILES: CC1CCc2c(N1C(=O)C(Cl)C)cccc2
• InChI: InChI=1S/C13H16ClNO/c1-9-7-8-11-5-3-4-6-12(11)15(9)13(16)10(2)14/h3-6,9-10H,7-8H2,1-2H3
• InChIKey: PTUVKKDISBBSLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09930466
• PubChem SID: 164309829
• PubChem CID: 24692156

CALCULATED PROPERTIES

• Acid pKa: 17.744455
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0821626
• LogD (pH = 7.4): 3.0821626
• Log P: 3.0821626
• Molar Refractivity: 65.6134 cm^3
• Polarizability: 25.502457 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.432

Product Information

• Purity: 95%