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

• ChemBase ID: 54922
• Molecular Formular: C6H2BrCl2N3
• Molecular Mass: 266.91018
• Monoisotopic Mass: 264.88091444
• SMILES: c1(nc2c(c(n1)Cl)[nH]c(c2)Br)Cl
• Canonical SMILES: Clc1nc2cc([nH]c2c(n1)Cl)Br
• InChI: InChI=1S/C6H2BrCl2N3/c7-3-1-2-4(11-3)5(8)12-6(9)10-2/h1,11H
• InChIKey: REUJEODIDJCRTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine
• IUPAC Traditional name: 6-bromo-2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine
• Synonyms: 6-Bromo-2,4-dichloro-5H-pyrrolo[3,2-d]pyrimidine

Database IDs

• MDL Number: MFCD19105253
• PubChem SID: 162059685
• PubChem CID: 56773433

CALCULATED PROPERTIES

• Acid pKa: 10.116009
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.736219
• LogD (pH = 7.4): 2.735496
• Log P: 2.736228
• Molar Refractivity: 52.2063 cm^3
• Polarizability: 20.733822 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%