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

• ChemBase ID: 240375
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: c12c(ccc(c1)Cl)CCNC2.Cl
• Canonical SMILES: Clc1ccc2c(c1)CNCC2.Cl
• InChI: InChI=1S/C9H10ClN.ClH/c10-9-2-1-7-3-4-11-6-8(7)5-9;/h1-2,5,11H,3-4,6H2;1H
• InChIKey: OGIAIXMUSSACDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 7-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Synonyms: 7-chloro-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• MDL Number: MFCD08461076
• PubChem SID: 164296285
• PubChem CID: 12595070

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

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%