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

• ChemBase ID: 71266
• Molecular Formular: C7H5BrClN3
• Molecular Mass: 246.4917
• Monoisotopic Mass: 244.93553686
• SMILES: c12c(n(cc1Br)C)ncnc2Cl
• Canonical SMILES: Cn1cc(c2c1ncnc2Cl)Br
• InChI: InChI=1S/C7H5BrClN3/c1-12-2-4(8)5-6(9)10-3-11-7(5)12/h2-3H,1H3
• InChIKey: QGPYXNYRUAFOHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 5-bromo-4-chloro-7-methylpyrrolo[2,3-d]pyrimidine
• Synonyms: 5-Bromo-4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine; 7-Bromo-6-chloro-9-methyl-7-deazapurine; 5-Bromo-4-chloro-7-methyl-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 1266343-30-9
• MDL Number: MFCD14635647
• PubChem SID: 162036856
• PubChem CID: 66545160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.326557
• LogD (pH = 7.4): 2.3325334
• Log P: 2.3326101
• Molar Refractivity: 52.147 cm^3
• Polarizability: 19.733372 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Brown Solid
• Melting Point: 200 - 202 °C; 200-202°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - B682470

Used in the preparation of indoline derivatives as PERK inhibitors.