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

• ChemBase ID: 292274
• Molecular Formular: C6H2BrCl2N3
• Molecular Mass: 266.91018
• Monoisotopic Mass: 264.88091444
• SMILES: Clc1nc2c(c(Br)c[nH]2)c(Cl)n1
• Canonical SMILES: Clc1nc(Cl)c2c(n1)[nH]cc2Br
• InChI: InChI=1S/C6H2BrCl2N3/c7-2-1-10-5-3(2)4(8)11-6(9)12-5/h1H,(H,10,11,12)
• InChIKey: RDRKIEROMGAMCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 5-bromo-2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 5-Bromo-2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 900789-14-2
• PubChem SID: 180677805
• PubChem CID: 57990440

CALCULATED PROPERTIES

• Acid pKa: 11.602587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.017484
• LogD (pH = 7.4): 3.0174582
• Log P: 3.0174844
• Molar Refractivity: 52.7489 cm^3
• Polarizability: 20.116623 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%