2,4,6-trimethoxypyrimidine

• ChemBase ID: 150510
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: COc1cc(nc(n1)OC)OC
• Canonical SMILES: COc1cc(OC)nc(n1)OC
• InChI: InChI=1S/C7H10N2O3/c1-10-5-4-6(11-2)9-7(8-5)12-3/h4H,1-3H3
• InChIKey: RJVAFLZWVUIBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethoxypyrimidine
• IUPAC Traditional name: 2,4,6-trimethoxypyrimidine
• Synonyms: 2,4,6-Trimethoxypyrimidine; 2,4,6-三甲氧基嘧啶

Database IDs

• CAS Number: 13106-85-9
• MDL Number: MFCD00829225
• PubChem SID: 24866436; 162244671
• PubChem CID: 726938

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4444212
• LogD (pH = 7.4): 1.4444227
• Log P: 1.4444227
• Molar Refractivity: 42.6849 cm^3
• Polarizability: 16.186926 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-54 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H10N2O3

DETAILS

Sigma Aldrich - 422517

Packaging
1 g in glass bottle
250 mg in glass bottle