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

• ChemBase ID: 54921
• Molecular Formular: C6H2BrCl2N3
• Molecular Mass: 266.91018
• Monoisotopic Mass: 264.88091444
• SMILES: c1(nc2c(c(n1)Cl)[nH]cc2Br)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)c(Br)c[nH]2
• InChI: InChI=1S/C6H2BrCl2N3/c7-2-1-10-4-3(2)11-6(9)12-5(4)8/h1,10H
• InChIKey: JGTLHNZGTGLLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11870517
• PubChem SID: 162059684
• PubChem CID: 56773432

CALCULATED PROPERTIES

• Acid pKa: 10.832173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0358706
• LogD (pH = 7.4): 3.035718
• Log P: 3.0358727
• Molar Refractivity: 52.4243 cm^3
• Polarizability: 20.704426 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%