2-{[2-(quinolin-8-yl)hydrazin-1-ylidene]methyl}quinolin-8-ol

• ChemBase ID: 156741
• Molecular Formular: C19H14N4O
• Molecular Mass: 314.34066
• Monoisotopic Mass: 314.11676109
• SMILES: c1cc2cccnc2c(c1)N/N=C/c1ccc2cccc(c2n1)O
• Canonical SMILES: Oc1cccc2c1nc(/C=N/Nc1cccc3c1nccc3)cc2
• InChI: InChI=1S/C19H14N4O/c24-17-8-2-5-14-9-10-15(22-19(14)17)12-21-23-16-7-1-4-13-6-3-11-20-18(13)16/h1-12,23-24H
• InChIKey: MVRYUWHNRSHURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(quinolin-8-yl)hydrazin-1-ylidene]methyl}quinolin-8-ol
• IUPAC Traditional name: 2-{[2-(quinolin-8-yl)hydrazin-1-ylidene]methyl}quinolin-8-ol
• Synonyms: 8-Hydroxy-2-quinolinecarboxaldehyde 8-quinolylhydrazone

Database IDs

• CAS Number: 24430-56-6
• MDL Number: MFCD00168968
• Beilstein Number: 491761
• PubChem SID: 162250878; 24879075
• PubChem CID: 5718136

CALCULATED PROPERTIES

• Acid pKa: 9.271606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4747496
• LogD (pH = 7.4): 4.4794703
• Log P: 4.4869
• Molar Refractivity: 93.818 cm^3
• Polarizability: 37.542137 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205-210 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C19H14N4O

DETAILS

Sigma Aldrich - 55085

Other Notes
Reagent for the sensitive determination of calcium1