1-(quinoxalin-2-yl)-1H-pyrazol-4-amine

• ChemBase ID: 243781
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n1(c2nc3c(nc2)cccc3)ncc(c1)N
• Canonical SMILES: Nc1cnn(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C11H9N5/c12-8-5-14-16(7-8)11-6-13-9-3-1-2-4-10(9)15-11/h1-7H,12H2
• InChIKey: MOUJYTPDALIDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinoxalin-2-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-(quinoxalin-2-yl)pyrazol-4-amine
• Synonyms: 1-(quinoxalin-2-yl)-1H-pyrazol-4-amine

Database IDs

• MDL Number: MFCD16752323
• PubChem SID: 164299691
• PubChem CID: 62358951

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1503928
• LogD (pH = 7.4): 1.150428
• Log P: 1.1504284
• Molar Refractivity: 60.826 cm^3
• Polarizability: 23.60517 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%