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

• ChemBase ID: 15535
• Molecular Formular: C11H8N4
• Molecular Mass: 196.20802
• Monoisotopic Mass: 196.07489628
• SMILES: n1c(cnc2ccccc12)c1cn[nH]c1
• Canonical SMILES: n1[nH]cc(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C11H8N4/c1-2-4-10-9(3-1)12-7-11(15-10)8-5-13-14-6-8/h1-7H,(H,13,14)
• InChIKey: UNVWTRJAQMGBKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-4-yl)quinoxaline
• IUPAC Traditional name: 2-(1H-pyrazol-4-yl)quinoxaline
• Synonyms: 2-(1H-Pyrazol-4-yl)quinoxaline

Database IDs

• CAS Number: 439106-90-8
• MDL Number: MFCD02579323
• PubChem SID: 160978842
• PubChem CID: 4620688

CALCULATED PROPERTIES

• Acid pKa: 13.233422
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6362679
• LogD (pH = 7.4): 1.6363366
• Log P: 1.636338
• Molar Refractivity: 55.902 cm^3
• Polarizability: 23.906042 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-207°C

Safety Information

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

Product Information

• Purity: 98%