6-bromo-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

• ChemBase ID: 811944
• Molecular Formular: C16H12BrCl2NO2
• Molecular Mass: 401.08198
• Monoisotopic Mass: 398.94284599
• SMILES: c1cc2c(cc1Br)CCN(C2C(=O)O)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)N1CCc2c(C1C(=O)O)ccc(c2)Br
• InChI: InChI=1S/C16H12BrCl2NO2/c17-10-1-3-12-9(7-10)5-6-20(15(12)16(21)22)14-4-2-11(18)8-13(14)19/h1-4,7-8,15H,5-6H2,(H,21,22)
• InChIKey: XIABTSHFZPCWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(2,4-dichlorophenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(2,4-dichlorophenyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
• Synonyms: 6-BROMO-2-(2,4-DICHLORO-PHENYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-1-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.25965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.291357
• LogD (pH = 7.4): 2.0780935
• Log P: 5.512433
• Molar Refractivity: 91.4711 cm^3
• Polarizability: 34.775066 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%