1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline

• ChemBase ID: 6165
• Molecular Formular: C16H13BrClNO
• Molecular Mass: 350.63752
• Monoisotopic Mass: 348.98690372
• SMILES: Clc1c(OC)cc2c(c1)C(=NCC2)c1cc(Br)ccc1
• Canonical SMILES: COc1cc2CCN=C(c2cc1Cl)c1cccc(c1)Br
• InChI: InChI=1S/C16H13BrClNO/c1-20-15-8-10-5-6-19-16(13(10)9-14(15)18)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
• InChIKey: IKGXHBGCVQTQBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
• IUPAC Traditional name: 1-(3-bromophenyl)-7-chloro-6-methoxy-3,4-dihydroisoquinoline
• Synonyms: 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE

Database IDs

• PubChem SID: 160969590; 99445026
• PubChem CID: 25203945

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.744901
• LogD (pH = 7.4): 4.9211698
• Log P: 4.923951
• Molar Refractivity: 85.7877 cm^3
• Polarizability: 32.49378 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.32
• LOG S: -5.81
• Solubility (Water): 5.39e-04 g/l

DETAILS

DrugBank - DB08555

Drug information: experimental