5,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 237137
• Molecular Formular: C10H12Cl3N
• Molecular Mass: 252.56798
• Monoisotopic Mass: 251.00353243
• SMILES: c12c(c(cc(c1)Cl)Cl)CCNC2C.Cl
• Canonical SMILES: Clc1cc2C(C)NCCc2c(c1)Cl.Cl
• InChI: InChI=1S/C10H11Cl2N.ClH/c1-6-9-4-7(11)5-10(12)8(9)2-3-13-6;/h4-6,13H,2-3H2,1H3;1H
• InChIKey: HQYMFAPBRZAZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 5,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 5,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD22369895
• PubChem SID: 164293047
• PubChem CID: 71755874

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.12106651
• LogD (pH = 7.4): 1.5277389
• Log P: 3.1961474
• Molar Refractivity: 56.644 cm^3
• Polarizability: 22.144632 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 3.54

Product Information

• Purity: 95%