6,7-dimethyl-2,3-bis(pyridin-2-yl)quinoxaline

• ChemBase ID: 139945
• Molecular Formular: C20H16N4
• Molecular Mass: 312.36784
• Monoisotopic Mass: 312.13749653
• SMILES: Cc1cc2c(cc1C)nc(c(n2)c1ccccn1)c1ccccn1
• Canonical SMILES: Cc1cc2nc(c3ccccn3)c(nc2cc1C)c1ccccn1
• InChI: InChI=1S/C20H16N4/c1-13-11-17-18(12-14(13)2)24-20(16-8-4-6-10-22-16)19(23-17)15-7-3-5-9-21-15/h3-12H,1-2H3
• InChIKey: NACXMBPTPBZQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-2,3-bis(pyridin-2-yl)quinoxaline
• IUPAC Traditional name: 6,7-dimethyl-2,3-bis(pyridin-2-yl)quinoxaline
• Synonyms: 6,7-Dimethyl-2,3-di(2-pyridyl)quinoxaline; 6,7-二甲基-2,3-二(2-吡啶基)喹喔啉

Database IDs

• CAS Number: 6627-38-9
• EC Number: 229-592-0
• MDL Number: MFCD00006730
• PubChem SID: 24847727; 162234191
• PubChem CID: 81109

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.727576
• LogD (pH = 7.4): 4.7284174
• Log P: 4.7284284
• Molar Refractivity: 92.0034 cm^3
• Polarizability: 39.94713 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-193 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H16N4

DETAILS

Sigma Aldrich - 126462

Packaging
5 g in glass bottle