5,6-diethyl-3-(pyridin-2-yl)-1,2,4-triazine

• ChemBase ID: 302703
• Molecular Formular: C12H14N4
• Molecular Mass: 214.26636
• Monoisotopic Mass: 214.12184647
• SMILES: CCc1c(nnc(n1)c1ccccn1)CC
• Canonical SMILES: CCc1nc(nnc1CC)c1ccccn1
• InChI: InChI=1S/C12H14N4/c1-3-9-10(4-2)15-16-12(14-9)11-7-5-6-8-13-11/h5-8H,3-4H2,1-2H3
• InChIKey: CTHOVPODUCLZPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diethyl-3-(pyridin-2-yl)-1,2,4-triazine
• IUPAC Traditional name: 5,6-diethyl-3-(pyridin-2-yl)-1,2,4-triazine
• Synonyms: 5,6-Diethyl-3-(2-pyridyl)-1,2,4-triazine; 5,6-二乙基-3-(2-吡啶基)-1,2,4-三嗪

Database IDs

• CAS Number: 669707-13-5
• MDL Number: MFCD09909575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1151562
• LogD (pH = 7.4): 2.1151838
• Log P: 2.1151843
• Molar Refractivity: 73.9046 cm^3
• Polarizability: 24.262321 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-72°C

Safety Information

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

Product Information

• Purity: tech. 90%