5,8-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 53732
• Molecular Formular: C9H10Cl3N
• Molecular Mass: 238.5414
• Monoisotopic Mass: 236.98788237
• SMILES: c12c(c(ccc1Cl)Cl)CCNC2.Cl
• Canonical SMILES: Clc1ccc(c2c1CNCC2)Cl.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-8-1-2-9(11)7-5-12-4-3-6(7)8;/h1-2,12H,3-5H2;1H
• InChIKey: RQIGGTAPQQZXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5,8-dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 5,8-Dichloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• CAS Number: 73075-48-6
• MDL Number: MFCD12911830
• PubChem SID: 162058495
• PubChem CID: 12595076

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07685969
• LogD (pH = 7.4): 1.7856921
• Log P: 2.7795725
• Molar Refractivity: 52.2252 cm^3
• Polarizability: 20.310087 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 302 - 305 °C; 302-305°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%