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

• ChemBase ID: 292905
• Molecular Formular: C7H4BrCl2N3
• Molecular Mass: 280.93676
• Monoisotopic Mass: 278.8965645
• SMILES: Cn1cc(Br)c2c(Cl)nc(Cl)nc12
• Canonical SMILES: Clc1nc(Cl)c2c(n1)n(C)cc2Br
• InChI: InChI=1S/C7H4BrCl2N3/c1-13-2-3(8)4-5(9)11-7(10)12-6(4)13/h2H,1H3
• InChIKey: DNCFRPAZUPZLCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1131992-13-6
• PubChem SID: 180678436
• PubChem CID: 59608080

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2411604
• LogD (pH = 7.4): 3.2411604
• Log P: 3.2411604
• Molar Refractivity: 57.6456 cm^3
• Polarizability: 21.839323 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%