4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 63388
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c12c(Cl)ncnc1n(cc2)C
• Canonical SMILES: Cn1ccc2c1ncnc2Cl
• InChI: InChI=1S/C7H6ClN3/c1-11-3-2-5-6(8)9-4-10-7(5)11/h2-4H,1H3
• InChIKey: BJGDLOLPALCTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7-methylpyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine; NSC 102340; 6-Chloro-9-methyl-7-deazapurine

Database IDs

• CAS Number: 7781-10-4
• MDL Number: MFCD00619245
• PubChem SID: 162029127
• PubChem CID: 265829

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5385795
• LogD (pH = 7.4): 1.5635296
• Log P: 1.5638574
• Molar Refractivity: 44.5242 cm^3
• Polarizability: 16.799597 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Brown Solid
• Melting Point: 125 - 126 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95+%

DETAILS

Toronto Research Chemicals - C366995

Used in the preparation of indoline derivatives as PERK inhibitors.