4-methoxy-6-methyl-1,3,5-triazin-2-amine

• ChemBase ID: 35865
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: n1c(nc(nc1OC)C)N
• Canonical SMILES: COc1nc(C)nc(n1)N
• InChI: InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)
• InChIKey: NXFQWRWXEYTOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-methoxy-6-methyl-1,3,5-triazin-2-amine
• Synonyms: 2-Amino-4-methoxy-6-methyl-1,3,5-triazine; 4-Methoxy-6-methyl-1,3,5-triazin-2-amine; 2-Amino-4-methoxy-6-methyl-1,3,5-triazine; 2-氨基-4-甲氧基-6-甲基-1,3,5-三嗪

Database IDs

• CAS Number: 1668-54-8
• EC Number: 216-790-7
• MDL Number: MFCD00052764
• PubChem SID: 24874289; 160999172
• PubChem CID: 15466

CALCULATED PROPERTIES

• Acid pKa: 15.449818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.57286114
• LogD (pH = 7.4): 0.5859205
• Log P: 0.5860896
• Molar Refractivity: 38.2016 cm^3
• Polarizability: 13.156241 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-261 °C(lit.); 258-261°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: XY3193000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H8N4O

DETAILS

Sigma Aldrich - 522996

Packaging
10 g in glass bottle