6-chloro-9-methyl-9H-purine

• ChemBase ID: 50808
• Molecular Formular: C6H5ClN4
• Molecular Mass: 168.5837
• Monoisotopic Mass: 168.02027386
• SMILES: c12ncn(c1ncnc2Cl)C
• Canonical SMILES: Clc1ncnc2c1ncn2C
• InChI: InChI=1S/C6H5ClN4/c1-11-3-10-4-5(7)8-2-9-6(4)11/h2-3H,1H3
• InChIKey: UEZNSCCMEMUEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-9-methyl-9H-purine
• IUPAC Traditional name: 6-chloro-9-methylpurine
• Synonyms: 9-Methyl-6-chloropurine; NSC 4948; 6-Chloro-9-methylpurine; 6-Chloro-9-methyl-9H-purine

Database IDs

• CAS Number: 6921-22-8; 2346-74-9
• MDL Number: MFCD00127840
• PubChem SID: 162055571
• PubChem CID: 94844

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7511422
• LogD (pH = 7.4): 0.75135094
• Log P: 0.7513536
• Molar Refractivity: 42.3482 cm^3
• Polarizability: 15.970062 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 129-134°C
• Partition Coefficient: 0.90006

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95+%

DETAILS

Toronto Research Chemicals - C369500

A useful synthetic intermediate.