4-(quinoxalin-2-yl)aniline

• ChemBase ID: 16529
• Molecular Formular: C14H11N3
• Molecular Mass: 221.25724
• Monoisotopic Mass: 221.09529737
• SMILES: c1(c2ccc(cc2)N)nc2c(nc1)cccc2
• Canonical SMILES: Nc1ccc(cc1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H11N3/c15-11-7-5-10(6-8-11)14-9-16-12-3-1-2-4-13(12)17-14/h1-9H,15H2
• InChIKey: QNOVVPGTGKFAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinoxalin-2-yl)aniline
• IUPAC Traditional name: 4-(quinoxalin-2-yl)aniline
• Synonyms: 4-Quinoxalin-2-yl-phenylamine

Database IDs

• MDL Number: MFCD02140003
• PubChem SID: 160979836
• PubChem CID: 761862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.499054
• LogD (pH = 7.4): 2.5031753
• Log P: 2.5032282
• Molar Refractivity: 66.915 cm^3
• Polarizability: 28.31521 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false