5,6-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 268128
• Molecular Formular: C9H10Cl3N
• Molecular Mass: 238.5414
• Monoisotopic Mass: 236.98788237
• SMILES: c1(c2c(ccc1Cl)CNCC2)Cl.Cl
• Canonical SMILES: Clc1ccc2c(c1Cl)CCNC2.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-8-2-1-6-5-12-4-3-7(6)9(8)11;/h1-2,12H,3-5H2;1H
• InChIKey: JQLINOZZBISOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5,6-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 5,6-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD08461271
• PubChem SID: 164324038
• PubChem CID: 12595098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.28906235
• LogD (pH = 7.4): 1.1301228
• Log P: 2.7795725
• Molar Refractivity: 52.2252 cm^3
• Polarizability: 20.339176 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 - 254°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%