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

• ChemBase ID: 118916
• Molecular Formular: C9H10ClN
• Molecular Mass: 167.6354
• Monoisotopic Mass: 167.05017701
• SMILES: c12c(ccc(c1)Cl)CCNC2
• Canonical SMILES: Clc1ccc2c(c1)CNCC2
• InChI: InChI=1S/C9H10ClN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
• InChIKey: BLRKQLICTKRDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-chloro-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride; 7-CHLORO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE; 7-Chloro-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 73075-45-3; 82771-60-6
• MDL Number: MFCD08461076
• PubChem SID: 162103193
• PubChem CID: 12595069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9260871
• LogD (pH = 7.4): 0.4221464
• Log P: 2.1755278
• Molar Refractivity: 47.4204 cm^3
• Polarizability: 18.425186 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+%; 97%; 98%
• Salt Data: HCl