6-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 814518
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: c1cc2c(cc1Cl)C(CNC2)C
• Canonical SMILES: Clc1ccc2c(c1)C(C)CNC2
• InChI: InChI=1S/C10H12ClN/c1-7-5-12-6-8-2-3-9(11)4-10(7)8/h2-4,7,12H,5-6H2,1H3
• InChIKey: JOJQDQBZQKZVNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 73037-81-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6033206
• LogD (pH = 7.4): 0.6191731
• Log P: 2.5405006
• Molar Refractivity: 51.892 cm^3
• Polarizability: 20.269777 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%