5-bromo-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 162983
• Molecular Formular: C7H7BrN4
• Molecular Mass: 227.06128
• Monoisotopic Mass: 225.98540824
• SMILES: n1cnc2c(c1N)c(cn2C)Br
• Canonical SMILES: Cn1cc(c2c1ncnc2N)Br
• InChI: InChI=1S/C7H7BrN4/c1-12-2-4(8)5-6(9)10-3-11-7(5)12/h2-3H,1H3,(H2,9,10,11)
• InChIKey: SCHJLAFNBDGWJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1337532-51-0
• MDL Number: MFCD20486185
• PubChem SID: 162257118
• PubChem CID: 66560938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10802178
• LogD (pH = 7.4): 1.1946524
• Log P: 1.2739198
• Molar Refractivity: 51.2948 cm^3
• Polarizability: 18.853106 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Yellow-green Solid

Safety Information

• 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: 97%

DETAILS

Toronto Research Chemicals - B685530

Used in the preparation of indoline derivatives as PERK inhibitors.