4-methoxy-N,6-dimethyl-1,3,5-triazin-2-amine

• ChemBase ID: 90022
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n1c(nc(nc1OC)NC)C
• Canonical SMILES: CNc1nc(OC)nc(n1)C
• InChI: InChI=1S/C6H10N4O/c1-4-8-5(7-2)10-6(9-4)11-3/h1-3H3,(H,7,8,9,10)
• InChIKey: MNDSUSQBIDHEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N,6-dimethyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-methoxy-N,6-dimethyl-1,3,5-triazin-2-amine
• Synonyms: 2-Methoxy-4-methyl-6-(methylamino)-1,3,5-triazine; 2-Methoxy-4-methyl-6-(methylamino)-1,3,5-triazine; 4-Methoxy-N,6-dimethyl-1,3,5-triazin-2-amine; 2-甲氧基-4-甲基-6-(甲氨基)-1,3,5-三嗪

Database IDs

• CAS Number: 5248-39-5
• EC Number: 401-360-5
• MDL Number: MFCD00585858
• PubChem SID: 162076877; 24874729
• PubChem CID: 160779

CALCULATED PROPERTIES

• Acid pKa: 15.429653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9133802
• LogD (pH = 7.4): 0.9232874
• Log P: 0.92341524
• Molar Refractivity: 43.695 cm^3
• Polarizability: 14.978036 Å^3
• Polar Surface Area: 59.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °C(lit.); 162-166°C

Safety Information

• Storage Warning: Harmful
• RTECS: XY2905180
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C6H10N4O

DETAILS

Sigma Aldrich - 549843

Packaging
25 g in glass bottle