6-chloroquinolin-8-amine

• ChemBase ID: 164034
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c1c(cc2c(c1N)nccc2)Cl
• Canonical SMILES: Clc1cc2cccnc2c(c1)N
• InChI: InChI=1S/C9H7ClN2/c10-7-4-6-2-1-3-12-9(6)8(11)5-7/h1-5H,11H2
• InChIKey: RRFMPCSQKFOUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinolin-8-amine
• IUPAC Traditional name: 6-chloroquinolin-8-amine
• Synonyms: 6-Chloro-8-quinolinamine; 8-Amino-6-chloroquinoline; NSC 2798; 6-Chloro-8-aminoquinoline; 6-chloroquinolin-8-amine

Database IDs

• CAS Number: 5470-75-7
• MDL Number: MFCD09049101
• PubChem SID: 162258169
• PubChem CID: 79618

CALCULATED PROPERTIES

• Acid pKa: 18.948248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9040767
• LogD (pH = 7.4): 1.9059947
• Log P: 1.9060192
• Molar Refractivity: 49.4845 cm^3
• Polarizability: 19.952026 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - C364300

6-Chloro-8-aminoquinoline is a di-substituted quinoline derivative used in the preparation fungitoxic analogs.

REFERENCES

• Gershon, H. et al.: Monatsh. Chem., 125, 723 (1994)