2-chloro-1-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 232468
• Molecular Formular: C19H20ClNO3
• Molecular Mass: 345.82
• Monoisotopic Mass: 345.11317119
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c(C1c1ccccc1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H20ClNO3/c1-23-16-10-14-8-9-21(18(22)12-20)19(13-6-4-3-5-7-13)15(14)11-17(16)24-2/h3-7,10-11,19H,8-9,12H2,1-2H3
• InChIKey: UTYPGSLYQSEHGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
• Synonyms: 2-Chloro-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone

Database IDs

• CAS Number: 66040-35-5
• MDL Number: MFCD04621542
• PubChem SID: 164288378
• PubChem CID: 3789195

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.187667
• LogD (pH = 7.4): 3.187667
• Log P: 3.187667
• Molar Refractivity: 94.1439 cm^3
• Polarizability: 36.46031 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%