1,2,3,4-tetrahydroquinolin-6-ol

• ChemBase ID: 67392
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N1CCCc2cc(ccc12)O
• Canonical SMILES: Oc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C9H11NO/c11-8-3-4-9-7(6-8)2-1-5-10-9/h3-4,6,10-11H,1-2,5H2
• InChIKey: CTJSPUFGQNVJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinolin-6-ol
• IUPAC Traditional name: 1,2,3,4-tetrahydroquinolin-6-ol
• Synonyms: 6-Hydroxy-1,2,3,4-tetrahydroquinoline; 1,2,3,4-Tetrahydro-6-quinolinol; 6-Hydroxy-1,2,3,4-tetrahydroquinoline; 1,2,3,4-Tetrahydro-quinoline-6-ol

Database IDs

• CAS Number: 3373-00-0
• MDL Number: MFCD00800243
• PubChem SID: 162033127
• PubChem CID: 76897

CALCULATED PROPERTIES

• Acid pKa: 10.437307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7419061
• LogD (pH = 7.4): 1.5895064
• Log P: 1.6269158
• Molar Refractivity: 46.1433 cm^3
• Polarizability: 16.787735 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - T293840

A potential amoebicide.

REFERENCES

• Li, Z., et al.: Bioorg. Med. Chem. Lett., 14, 3507 (2004)
• Chen, W., et al.: Bioorg. Med. Chem. Lett., 16, 5874 (2004)