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

• ChemBase ID: 296176
• Molecular Formular: C10H19ClN4O4
• Molecular Mass: 294.73526
• Monoisotopic Mass: 294.10948279
• SMILES: C1COCC[N+]1(C)c1nc(nc(n1)OC)OC.[Cl-].O
• Canonical SMILES: COc1nc(nc(n1)OC)[N+]1(C)CCOCC1.O.[Cl-]
• InChI: InChI=1S/C10H17N4O3.ClH.H2O/c1-14(4-6-17-7-5-14)8-11-9(15-2)13-10(12-8)16-3;;/h4-7H2,1-3H3;1H;1H2/q+1;;/p-1
• InChIKey: RJNUXEDAPIKMDE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium hydrate chloride
• IUPAC Traditional name: 4-(dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholin-4-ium hydrate chloride
• Synonyms: DMTMM; 4-(4,6-Dimethoxy-1,3,5-triazin-2-yl)-4-methylmorpholinium chloride hydrate; 氯化 4-(4,6-二甲氧基-1,3,5-三嗪-2-基)-4-甲基吗啉水合物

Database IDs

• CAS Number: 3945-69-5
• EC Number: None
• MDL Number: MFCD03613550
• Beilstein Number: 8026872
• PubChem SID: 180681707
• PubChem CID: 23149411

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

• Melting Point: 110-114°C

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 98+%