6,8-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 236140
• Molecular Formular: C9H10Cl3N
• Molecular Mass: 238.5414
• Monoisotopic Mass: 236.98788237
• SMILES: c12c(cc(cc1CCNC2)Cl)Cl.Cl
• Canonical SMILES: Clc1cc2CCNCc2c(c1)Cl.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-7-3-6-1-2-12-5-8(6)9(11)4-7;/h3-4,12H,1-2,5H2;1H
• InChIKey: QKXXBZDVPZFIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6,8-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6,8-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD13181513
• PubChem SID: 164292050
• PubChem CID: 12595080

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.057480782
• LogD (pH = 7.4): 1.7609956
• Log P: 2.7795725
• Molar Refractivity: 52.2252 cm^3
• Polarizability: 20.314594 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 - 294°C
• Hydrophobicity(logP): 3.021

Product Information

• Purity: 95%