2-(1H-pyrazol-4-yl)quinoline

• ChemBase ID: 15533
• Molecular Formular: C12H9N3
• Molecular Mass: 195.21996
• Monoisotopic Mass: 195.0796473
• SMILES: n1c(ccc2ccccc12)c1cn[nH]c1
• Canonical SMILES: n1[nH]cc(c1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C12H9N3/c1-2-4-11-9(3-1)5-6-12(15-11)10-7-13-14-8-10/h1-8H,(H,13,14)
• InChIKey: AEABRQVZLJNLMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)quinoline
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)quinoline
• Synonyms: 2-(1H-Pyrazol-4-yl)quinoline; 4-(Quinolin-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 439106-87-3
• MDL Number: MFCD02579322
• PubChem SID: 160978840
• PubChem CID: 4387540

CALCULATED PROPERTIES

• Acid pKa: 13.5636
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4666426
• LogD (pH = 7.4): 2.4681406
• Log P: 2.4681602
• Molar Refractivity: 58.4309 cm^3
• Polarizability: 24.855001 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-183°C; 182-185°C
• Hydrophobicity(logP): 2.421

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%