2,4,6-triethyl 1,3,5-triazine-2,4,6-tricarboxylate

• ChemBase ID: 152944
• Molecular Formular: C12H15N3O6
• Molecular Mass: 297.264
• Monoisotopic Mass: 297.09608522
• SMILES: CCOC(=O)c1nc(nc(n1)C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(nc(n1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C12H15N3O6/c1-4-19-10(16)7-13-8(11(17)20-5-2)15-9(14-7)12(18)21-6-3/h4-6H2,1-3H3
• InChIKey: LKNPNZKIOSOWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-triethyl 1,3,5-triazine-2,4,6-tricarboxylate
• IUPAC Traditional name: 2,4,6-triethyl 1,3,5-triazine-2,4,6-tricarboxylate
• Synonyms: triethyl 1,3,5-triazine-2,4,6-tricarboxylate; Triethyl 1,3,5-triazine-2,4,6-tricarboxylate; 1,3,5-三嗪-2,4,6-三甲酸三乙酯

Database IDs

• CAS Number: 898-22-6
• MDL Number: MFCD01419268
• PubChem SID: 24880876; 162247086
• PubChem CID: 13478

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.003879
• LogD (pH = 7.4): 2.003879
• Log P: 2.003879
• Molar Refractivity: 71.826 cm^3
• Polarizability: 26.75004 Å^3
• Polar Surface Area: 117.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170-174 °C(lit.)
• Hydrophobicity(logP): -0.923

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H15N3O6

DETAILS

Sigma Aldrich - 576697

Packaging
5 g in glass bottle