5-chloro-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 278052
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c12c(Cl)cccc1CNCC2
• Canonical SMILES: Clc1cccc2c1CCNC2
• InChI: InChI=1S/C9H10ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6H2
• InChIKey: OHOZWCJUZQXMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 5-chloro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 73075-43-1
• MDL Number: MFCD08544277
• PubChem SID: 164333962
• PubChem CID: 12595083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9295648
• LogD (pH = 7.4): 0.41004613
• Log P: 2.1755278
• Molar Refractivity: 47.4204 cm^3
• Polarizability: 18.42854 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%; 98%