6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol

• ChemBase ID: 178399
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1cc(c2c(c1)CC(CC2)NCCC)O
• Canonical SMILES: CCCNC1CCc2c(C1)cccc2O
• InChI: InChI=1S/C13H19NO/c1-2-8-14-11-6-7-12-10(9-11)4-3-5-13(12)15/h3-5,11,14-15H,2,6-9H2,1H3
• InChIKey: VCYPZWCFSAHTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
• IUPAC Traditional name: 6-(propylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
• Synonyms: 5-Hydroxy-2-(N-propyl)-aminotetralin; rac-5,6,7,8-Tetrahydro-6-(propylamino)-1-naphthalenol

Database IDs

• CAS Number: 78950-82-0
• PubChem SID: 164234309
• PubChem CID: 10375676

CALCULATED PROPERTIES

• LogD (pH = 5.5): -0.29276708
• LogD (pH = 7.4): 0.12327414
• Log P: 2.1948438
• Molar Refractivity: 62.8953 cm^3
• Polarizability: 24.481915 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.013524
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol,
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - T294450

A substituted tetralin used in the production of antiparkinson medications

REFERENCES

• Chu, B., et al.: J. Pharm. Biomed. Anal., 46, 854 (2008)
• Biswas, S., et al.: J. Med. Chem., 51, 101 (2008)