5,6,7,8-tetrahydroquinolin-1-ium-1-olate

• ChemBase ID: 82133
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: [n+]1(cccc2c1CCCC2)[O-]
• Canonical SMILES: [O-][n+]1cccc2c1CCCC2
• InChI: InChI=1S/C9H11NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2
• InChIKey: FGGBJUOJAKQFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7,8-tetrahydroquinolin-1-ium-1-olate
• IUPAC Traditional name: 5,6,7,8-tetrahydroquinolin-1-ium-1-olate
• Synonyms: 5,6,7,8-tetrahydro-1-quinoliniumolate; 5,6,7,8-tetrahydroquinolin-1-ium-1-olate

Database IDs

• MDL Number: MFCD01312585
• PubChem SID: 162069252
• PubChem CID: 2778134

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2293001
• LogD (pH = 7.4): 1.2293507
• Log P: 1.2293513
• Molar Refractivity: 45.0728 cm^3
• Polarizability: 16.369802 Å^3
• Polar Surface Area: 25.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%