6-chloro-7-methyl-7H-purine

• ChemBase ID: 66032
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: n1c2c(n(c1)C)c(ncn2)Cl
• Canonical SMILES: Cn1cnc2c1c(Cl)ncn2
• InChI: InChI=1S/C6H5ClN4/c1-11-3-10-6-4(11)5(7)8-2-9-6/h2-3H,1H3
• InChIKey: NCZREVPKGQGLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-methyl-7H-purine
• IUPAC Traditional name: 6-chloro-7-methylpurine
• Synonyms: 7-Methyl-6-chloropurine; NSC 15192; 6-Chloro-7-methylpurine; 6-Chloro-7-methyl-7H-purine

Database IDs

• CAS Number: 5440-17-5
• MDL Number: MFCD01943043
• PubChem SID: 162031771
• PubChem CID: 95057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7085109
• LogD (pH = 7.4): 0.7088913
• Log P: 0.7088961
• Molar Refractivity: 43.9684 cm^3
• Polarizability: 15.963419 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroforom; Dichloromethane; DMF; DMSO; Ethyl Acetate; Methanol
• Apperance: Light Green Solid
• Melting Point: 175-185°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%

DETAILS

Toronto Research Chemicals - C369495

A useful synthetic intermediate.