5-chloro-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 69207
• Molecular Formular: C9H11Cl2N
• Molecular Mass: 204.09634
• Monoisotopic Mass: 203.02685472
• SMILES: N1CCCc2c(cccc12)Cl.Cl
• Canonical SMILES: Clc1cccc2c1CCCN2.Cl
• InChI: InChI=1S/C9H10ClN.ClH/c10-8-4-1-5-9-7(8)3-2-6-11-9;/h1,4-5,11H,2-3,6H2;1H
• InChIKey: YRIWQHKPWUZNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 5-chloro-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 5-Chloro-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• CAS Number: 90562-33-7
• MDL Number: MFCD09026769
• PubChem SID: 162034936
• PubChem CID: 56924276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4923453
• LogD (pH = 7.4): 2.5339682
• Log P: 2.5345259
• Molar Refractivity: 48.9672 cm^3
• Polarizability: 18.04612 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%