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

• ChemBase ID: 118893
• Molecular Formular: C13H16ClNO3
• Molecular Mass: 269.72404
• Monoisotopic Mass: 269.08187106
• SMILES: N1(C(=O)CCl)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: ClCC(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H16ClNO3/c1-17-11-5-9-3-4-15(13(16)7-14)8-10(9)6-12(11)18-2/h5-6H,3-4,7-8H2,1-2H3
• InChIKey: KHDGBPOMQWRELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 111631-72-2
• MDL Number: MFCD00264807
• PubChem SID: 162102819
• PubChem CID: 4896132

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 1.4034266
• LogD (pH = 7.4): 1.4034266
• Log P: 1.4034266
• Molar Refractivity: 69.8611 cm^3
• Polarizability: 26.913721 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Partition Coefficient: 1.59774
• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%; 95+%