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

• ChemBase ID: 235756
• Molecular Formular: C10H12Cl3N
• Molecular Mass: 252.56798
• Monoisotopic Mass: 251.00353243
• SMILES: c12c(cc(cc1CCNC2C)Cl)Cl.Cl
• Canonical SMILES: Clc1cc2CCNC(c2c(c1)Cl)C.Cl
• InChI: InChI=1S/C10H11Cl2N.ClH/c1-6-10-7(2-3-13-6)4-8(11)5-9(10)12;/h4-6,13H,2-3H2,1H3;1H
• InChIKey: XSZPAJJPBMCIAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196446
• PubChem SID: 164291666
• PubChem CID: 71755575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.42854038
• LogD (pH = 7.4): 2.1170318
• Log P: 3.1961474
• Molar Refractivity: 56.644 cm^3
• Polarizability: 22.150574 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 3.54

Product Information

• Purity: 95%