4-(dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride

• ChemBase ID: 152742
• Molecular Formular: C10H17ClN4O3
• Molecular Mass: 276.71998
• Monoisotopic Mass: 276.0989181
• SMILES: C[N+]1(CCOCC1)c1nc(nc(n1)OC)OC.[Cl-]
• Canonical SMILES: COc1nc(nc(n1)OC)[N+]1(C)CCOCC1.[Cl-]
• InChI: InChI=1S/C10H17N4O3.ClH/c1-14(4-6-17-7-5-14)8-11-9(15-2)13-10(12-8)16-3;/h4-7H2,1-3H3;1H/q+1;/p-1
• InChIKey: BMTZEAOGFDXDAD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride
• IUPAC Traditional name: 4-(dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium chloride
• Synonyms: DMTMM; MMTM; 4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride; 4-(4,6-二甲氧基三嗪-2-基)-4-甲基吗啉盐酸盐

Database IDs

• CAS Number: 3945-69-5
• MDL Number: MFCD03613550
• Beilstein Number: 8026872
• PubChem SID: 24886643; 162246885
• PubChem CID: 2734059

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.5820487
• LogD (pH = 7.4): -2.5820487
• Log P: -2.5820487
• Molar Refractivity: 73.9818 cm^3
• Polarizability: 23.426847 Å^3
• Polar Surface Area: 66.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 197.6 °F; 92 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥96.0% (calc. on dry substance, AT)
• Impurities: ≤17 wt. % water
• Empirical Formula (Hill Notation): C10H17ClN4O3

DETAILS

Sigma Aldrich - 74104

Other Notes
Reagent for activating carboxylic acids in solution and solid phase peptide synthesis; superior or comparable to the most popular coupling reagents1,2
Packaging
1 g in poly tube
5 g in poly bottle