7,8-dichloro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 6160
• Molecular Formular: C9H9Cl2N
• Molecular Mass: 202.08046
• Monoisotopic Mass: 201.01120465
• SMILES: Clc1c2CNCCc2ccc1Cl
• Canonical SMILES: Clc1ccc2c(c1Cl)CNCC2
• InChI: InChI=1S/C9H9Cl2N/c10-8-2-1-6-3-4-12-5-7(6)9(8)11/h1-2,12H,3-5H2
• InChIKey: WFPUBEDBBOGGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7,8-DICHLORO-1,2,3,4-TETRAHYDROISOQUINOLINE

Database IDs

• PubChem SID: 160969585; 99445021
• PubChem CID: 123920

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07600024
• LogD (pH = 7.4): 1.7846094
• Log P: 2.7795725
• Molar Refractivity: 52.2252 cm^3
• Polarizability: 20.34018 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.68
• LOG S: -3.16
• Solubility (Water): 1.39e-01 g/l

DETAILS

DrugBank - DB08550

Drug information: experimental