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

• ChemBase ID: 814520
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: c1c(c2c(cc1)C(CNC2)C)Cl
• Canonical SMILES: CC1CNCc2c1cccc2Cl
• InChI: InChI=1S/C10H12ClN/c1-7-5-12-6-9-8(7)3-2-4-10(9)11/h2-4,7,12H,5-6H2,1H3
• InChIKey: KMFQOPFKQGEQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 8-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 8-chloro-4-methyl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 73037-84-0

CALCULATED PROPERTIES

• Polarizability: 20.2744 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3573256
• LogD (pH = 7.4): 1.2626643
• Log P: 2.5405006
• Molar Refractivity: 51.892 cm^3

PROPERTIES

Product Information

• Purity: 98%