2-heptyl-3-hydroxy-1,4-dihydroquinolin-4-one

• ChemBase ID: 154299
• Molecular Formular: C16H21NO2
• Molecular Mass: 259.34344
• Monoisotopic Mass: 259.15722892
• SMILES: CCCCCCCc1c(c(=O)c2ccccc2[nH]1)O
• Canonical SMILES: CCCCCCCc1[nH]c2ccccc2c(=O)c1O
• InChI: InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)
• InChIKey: CEIUIHOQDSVZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-heptyl-3-hydroxy-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: pseudomonas quinolone signal
• Synonyms: 2-Heptyl-3-hydroxy-4(1H)-quinolone

Database IDs

• CAS Number: 108985-27-9
• MDL Number: MFCD07437949
• PubChem SID: 162248438
• PubChem CID: 2763159

CALCULATED PROPERTIES

• Acid pKa: 9.617443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6181984
• LogD (pH = 7.4): 4.61592
• Log P: 4.650544
• Molar Refractivity: 80.3342 cm^3
• Polarizability: 29.579384 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C16H21NO2

DETAILS

Sigma Aldrich - 94398

General description
2-heptyl-3-hydroxy-4-quinolone can function as an intercellular signal1.