6,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 246652
• Molecular Formular: C10H12Cl3N
• Molecular Mass: 252.56798
• Monoisotopic Mass: 251.00353243
• SMILES: c12cc(c(cc1CCNC2C)Cl)Cl.Cl
• Canonical SMILES: CC1NCCc2c1cc(Cl)c(c2)Cl.Cl
• InChI: InChI=1S/C10H11Cl2N.ClH/c1-6-8-5-10(12)9(11)4-7(8)2-3-13-6;/h4-6,13H,2-3H2,1H3;1H
• InChIKey: YBEGXUPRXFFQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 6,7-dichloro-1-methyl-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• PubChem SID: 164302562
• PubChem CID: 71758043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.10458558
• LogD (pH = 7.4): 1.4763998
• Log P: 3.1961474
• Molar Refractivity: 56.644 cm^3
• Polarizability: 22.171951 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.42

Product Information

• Purity: 95%