2-chloro-4,6-dimethylpyrimidine

• ChemBase ID: 10089
• Molecular Formular: C6H7ClN2
• Molecular Mass: 142.58618
• Monoisotopic Mass: 142.02977591
• SMILES: c1c(nc(nc1C)Cl)C
• Canonical SMILES: Cc1cc(C)nc(n1)Cl
• InChI: InChI=1S/C6H7ClN2/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3
• InChIKey: RZVPFDOTMFYQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-chloro-4,6-dimethylpyrimidine
• Synonyms: 2-Chloro-4,6-dimethyl-1,3-diazine; 4,6-Dimethyl-2-chloropyrimidine; NSC 49016; 2-Chloro-4,6-dimethylpyrimidine; 2-Chloro-4,6-dimethylpyrimidine; 2-氯-4,6-二甲基嘧啶

Database IDs

• CAS Number: 4472-44-0
• MDL Number: MFCD00023199
• PubChem SID: 160973396
• PubChem CID: 20550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2210203
• LogD (pH = 7.4): 1.2210261
• Log P: 1.2210262
• Molar Refractivity: 37.4039 cm^3
• Polarizability: 14.082661 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Yellow Solid
• Melting Point: 34-36°C; 34-38 °C; 34-38°C; 35-39°C
• Boiling Point: 210-212°C
• Flash Point: 110 °C; 110°C; 230 °F
• Partition Coefficient: 1.044
• Hydrophobicity(logP): 1.437

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Light Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• RTECS: UV8000000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H7ClN2

DETAILS

Sigma Aldrich - 708445

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - C365445

2-Chloro-4,6-dimethylpyrimidine is a chlorinated pyrimidine with antiviral activity.

REFERENCES

• La Colla, P. et al.: Chemother. Proc. Int. Congr. Chemother., 9, 295 (1976)
• Flore, O. et al.: Experientia, 33, 1155 (1976)