2,6-dimethoxypyrimidin-4-amine

• ChemBase ID: 59150
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: c1c(nc(nc1N)OC)OC
• Canonical SMILES: COc1cc(N)nc(n1)OC
• InChI: InChI=1S/C6H9N3O2/c1-10-5-3-4(7)8-6(9-5)11-2/h3H,1-2H3,(H2,7,8,9)
• InChIKey: LNTJJKHTAZFVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxypyrimidin-4-amine
• IUPAC Traditional name: 2,6-dimethoxypyrimidin-4-amine
• Synonyms: 4-Amino-2,6-dimethoxypyrimidine; 2,6-Dimethoxypyrimidin-4-amine; 4-Amino-2,6-dimethoxypyrimidine; 4-氨基-2,6-二甲氧基嘧啶

Database IDs

• CAS Number: 3289-50-7
• EC Number: 221-946-2
• MDL Number: MFCD00082802
• PubChem SID: 24863383; 162063913
• PubChem CID: 76789

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7544764
• LogD (pH = 7.4): 0.7729276
• Log P: 0.773168
• Molar Refractivity: 40.9221 cm^3
• Polarizability: 14.791814 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.); 149-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• 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: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H9N3O2

DETAILS

Sigma Aldrich - 375357

Packaging
5 g in glass bottle