(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanol

• ChemBase ID: 178386
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1c(ccc2c1CCCN2C)CO
• Canonical SMILES: OCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C11H15NO/c1-12-6-2-3-10-7-9(8-13)4-5-11(10)12/h4-5,7,13H,2-3,6,8H2,1H3
• InChIKey: KWTAHNFGMCBZLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanol
• IUPAC Traditional name: (1-methyl-3,4-dihydro-2H-quinolin-6-yl)methanol
• Synonyms: (1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methanol; 6-(Chloromethyl)-1-methyl-1,2,3,4-tetrahydroquinoline; 1,2,3,4-Tetrahydro-1-methyl-6-quinolinemethanol

Database IDs

• CAS Number: 68031-99-2
• MDL Number: MFCD13184142
• PubChem SID: 164234296
• PubChem CID: 12417658

CALCULATED PROPERTIES

• Acid pKa: 15.170685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7126656
• LogD (pH = 7.4): 1.7972053
• Log P: 1.7983971
• Molar Refractivity: 55.2131 cm^3
• Polarizability: 20.484737 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - T293965

A tetrahydroquinolinecarboxaldehyde derivative used in the synthesis of stilbenes.

REFERENCES

• Roth, B., et al.: J. Med. Chem., 24, 933 (1981)