1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 240088
• Molecular Formular: C17H18ClNO2
• Molecular Mass: 303.78332
• Monoisotopic Mass: 303.1026065
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1ccc(cc1)Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
• InChIKey: NYOFLAMHIMULAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-(4-chlorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD00543836
• PubChem SID: 164295998
• PubChem CID: 4193861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9232445
• LogD (pH = 7.4): 2.6270227
• Log P: 3.6444254
• Molar Refractivity: 84.6296 cm^3
• Polarizability: 33.05258 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.524

Product Information

• Purity: 95%