6-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 799694
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: Cl.c1cc2c(cc1Cl)CCNC2
• Canonical SMILES: Clc1ccc2c(c1)CCNC2.Cl
• InChI: InChI=1S/C9H10ClN.ClH/c10-9-2-1-8-6-11-4-3-7(8)5-9;/h1-2,5,11H,3-4,6H2;1H
• InChIKey: IQGWYVRWBOWTQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 33537-97-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.937601
• LogD (pH = 7.4): 0.3810752
• Log P: 2.1755278
• Molar Refractivity: 47.4204 cm^3
• Polarizability: 18.427341 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true