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

• ChemBase ID: 118915
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c12c(ccc(c1)Cl)CNCC2
• Canonical SMILES: Clc1ccc2c(c1)CCNC2
• InChI: InChI=1S/C9H10ClN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5,11H,3-4,6H2
• InChIKey: NSURINBXOVVUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6-chloro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride; 6-Chloro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 33537-99-4; 33537-97-2
• MDL Number: MFCD08437638
• PubChem SID: 162103145
• PubChem CID: 11789594

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.937601
• LogD (pH = 7.4): 0.3810752
• Log P: 2.1755278
• Molar Refractivity: 47.4204 cm^3
• Polarizability: 18.427341 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.222

Product Information

• Purity: 95+%; 98%
• Salt Data: HCl