3-chloro-5,6,7,8-tetrahydroisoquinoline

• ChemBase ID: 309758
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: n1c(cc2c(c1)CCCC2)Cl
• Canonical SMILES: Clc1ncc2c(c1)CCCC2
• InChI: InChI=1S/C9H10ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h5-6H,1-4H2
• InChIKey: ANGNQXZJVZVJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5,6,7,8-tetrahydroisoquinoline
• IUPAC Traditional name: 3-chloro-5,6,7,8-tetrahydroisoquinoline
• Synonyms: 3-chloro-5,6,7,8-tetrahydroisoquinoline

Database IDs

• CAS Number: 875249-27-7
• MDL Number: MFCD11870038

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.031863
• LogD (pH = 7.4): 3.032047
• Log P: 3.0320494
• Molar Refractivity: 47.2494 cm^3
• Polarizability: 17.83309 Å^3
• Polar Surface Area: 12.89 Å^2