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

• ChemBase ID: 260613
• Molecular Formular: C17H16ClNO
• Molecular Mass: 285.76804
• Monoisotopic Mass: 285.09204182
• SMILES: N1(CC(c2c(C1)cccc2)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1Cc2ccccc2C(C1)c1ccccc1
• InChI: InChI=1S/C17H16ClNO/c18-10-17(20)19-11-14-8-4-5-9-15(14)16(12-19)13-6-2-1-3-7-13/h1-9,16H,10-12H2
• InChIKey: DCMHNEUIMSQQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-chloro-1-(4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22566093
• PubChem SID: 164316523
• PubChem CID: 71758717

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.217546
• LogD (pH = 7.4): 3.217546
• Log P: 3.217546
• Molar Refractivity: 81.5013 cm^3
• Polarizability: 31.418652 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.812

Product Information

• Purity: 95%