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

• ChemBase ID: 811948
• Molecular Formular: C16H13BrClNO2
• Molecular Mass: 366.63692
• Monoisotopic Mass: 364.98181834
• SMILES: c1cc2c(cc1Br)CCN(C2C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CCc2c(C1C(=O)O)ccc(c2)Br
• InChI: InChI=1S/C16H13BrClNO2/c17-11-1-6-14-10(9-11)7-8-19(15(14)16(20)21)13-4-2-12(18)3-5-13/h1-6,9,15H,7-8H2,(H,20,21)
• InChIKey: ONZOOSLJHMJVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.3446798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.768008
• LogD (pH = 7.4): 1.4921397
• Log P: 4.908388
• Molar Refractivity: 86.6663 cm^3
• Polarizability: 32.811905 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%