6-chloro-8-fluoro-1,2,3,4-tetrahydroquinoline hydrochloride

• ChemBase ID: 272772
• Molecular Formular: C9H10Cl2FN
• Molecular Mass: 222.0868032
• Monoisotopic Mass: 221.01743291
• SMILES: c12c(cc(cc1CCCN2)Cl)F.Cl
• Canonical SMILES: Clc1cc2CCCNc2c(c1)F.Cl
• InChI: InChI=1S/C9H9ClFN.ClH/c10-7-4-6-2-1-3-12-9(6)8(11)5-7;/h4-5,12H,1-3H2;1H
• InChIKey: MZHPZUXIYYWBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18380754
• PubChem SID: 164328682
• PubChem CID: 50988613

CALCULATED PROPERTIES

• Acid pKa: 17.747805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6750712
• LogD (pH = 7.4): 2.6772006
• Log P: 2.6772277
• Molar Refractivity: 49.1836 cm^3
• Polarizability: 17.74768 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.449

Product Information

• Purity: 95%