6,8-dichloro-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 242491
• Molecular Formular: C9H10Cl3N
• Molecular Mass: 238.5414
• Monoisotopic Mass: 236.98788237
• SMILES: c12c(cc(cc1CCCN2)Cl)Cl.Cl
• Canonical SMILES: Clc1cc2CCCNc2c(c1)Cl.Cl
• InChI: InChI=1S/C9H9Cl2N.ClH/c10-7-4-6-2-1-3-12-9(6)8(11)5-7;/h4-5,12H,1-3H2;1H
• InChIKey: AOQLVYHSDZZFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 6,8-dichloro-1,2,3,4-tetrahydroquinoline hydrochloride
• Synonyms: 6,8-dichloro-1,2,3,4-tetrahydroquinoline hydrochloride

Database IDs

• MDL Number: MFCD22566057
• PubChem SID: 164298401
• PubChem CID: 71757031

CALCULATED PROPERTIES

• Acid pKa: 19.641502
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1341052
• LogD (pH = 7.4): 3.138514
• Log P: 3.1385705
• Molar Refractivity: 53.772 cm^3
• Polarizability: 19.934189 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.019

Product Information

• Purity: 95%