6-ethoxy-2-N-methyl-1,3,5-triazine-2,4-diamine

• ChemBase ID: 100988
• Molecular Formular: C6H11N5O
• Molecular Mass: 169.18444
• Monoisotopic Mass: 169.09636
• SMILES: n1c(nc(nc1N)OCC)NC
• Canonical SMILES: CCOc1nc(NC)nc(n1)N
• InChI: InChI=1S/C6H11N5O/c1-3-12-6-10-4(7)9-5(8-2)11-6/h3H2,1-2H3,(H3,7,8,9,10,11)
• InChIKey: HEMSJLNVJJUYEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-2-N-methyl-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-ethoxy-2-N-methyl-1,3,5-triazine-2,4-diamine
• Synonyms: N-(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-N-methylamine; 2-Amino-4-ethoxy-6-(methylamino)-1,3,5-triazine; 6-Ethoxy-N2-methyl-1,3,5-triazine-2,4-diamine; 2-氨基-4-乙氧基-6-甲胺基-1,3,5-三嗪

Database IDs

• CAS Number: 62096-63-3
• EC Number: 403-580-7
• MDL Number: MFCD00463465
• PubChem SID: 162087008; 24874290
• PubChem CID: 693795

CALCULATED PROPERTIES

• Acid pKa: 15.1919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.56424826
• LogD (pH = 7.4): 0.732438
• Log P: 0.73507893
• Molar Refractivity: 48.4656 cm^3
• Polarizability: 16.212538 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171-174 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C6H11N5O

DETAILS

Sigma Aldrich - 523003

Packaging
25 g in glass bottle