3-(quinoxalin-2-yl)aniline

• ChemBase ID: 41458
• Molecular Formular: C14H11N3
• Molecular Mass: 221.25724
• Monoisotopic Mass: 221.09529737
• SMILES: n1c(c2cc(N)ccc2)cnc2c1cccc2
• Canonical SMILES: Nc1cccc(c1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H11N3/c15-11-5-3-4-10(8-11)14-9-16-12-6-1-2-7-13(12)17-14/h1-9H,15H2
• InChIKey: FTKCJWKPAZRHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinoxalin-2-yl)aniline
• IUPAC Traditional name: 3-(quinoxalin-2-yl)aniline
• Synonyms: 3-(2-Quinoxalinyl)aniline

Database IDs

• CAS Number: 432004-76-7
• MDL Number: MFCD02737921
• PubChem SID: 162046221
• PubChem CID: 807264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4954503
• LogD (pH = 7.4): 2.5031292
• Log P: 2.5032282
• Molar Refractivity: 66.915 cm^3
• Polarizability: 28.320053 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%