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

• ChemBase ID: 54913
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: c1nc2c(c(n1)Cl)cc([nH]2)Br
• Canonical SMILES: Brc1cc2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C6H3BrClN3/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H,(H,9,10,11)
• InChIKey: NJPXMLQSSKQIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 6-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 784150-41-0
• MDL Number: MFCD08276174
• PubChem SID: 162059676
• PubChem CID: 45789827

CALCULATED PROPERTIES

• Acid pKa: 11.147418
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8061886
• LogD (pH = 7.4): 1.8091799
• Log P: 1.8092895
• Molar Refractivity: 47.0323 cm^3
• Polarizability: 18.037066 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%