2,3,6-trimethylquinoxaline

• ChemBase ID: 75342
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1c(c(nc2cc(ccc12)C)C)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C11H12N2/c1-7-4-5-10-11(6-7)13-9(3)8(2)12-10/h4-6H,1-3H3
• InChIKey: GQRWKGBOBWHKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethylquinoxaline
• IUPAC Traditional name: 2,3,6-trimethylquinoxaline
• Synonyms: 2,3,6-Trimethylquinoxaline; 2,3,6-Trimethylquinoxaline; 2,3,6-三甲基喹喔啉

Database IDs

• CAS Number: 17635-21-1
• EC Number: 241-618-2
• MDL Number: MFCD00047593
• PubChem SID: 162040260
• PubChem CID: 87204

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.074581
• LogD (pH = 7.4): 2.0752318
• Log P: 2.0752401
• Molar Refractivity: 51.6746 cm^3
• Polarizability: 21.410324 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-94°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05219529

MP Biomedicals Rare Chemical collection