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

• ChemBase ID: 54896
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: c1nc2c(c(n1)Cl)[nH]cc2Br
• Canonical SMILES: Brc1c[nH]c2c1ncnc2Cl
• InChI: InChI=1S/C6H3BrClN3/c7-3-1-9-5-4(3)10-2-11-6(5)8/h1-2,9H
• InChIKey: MSHYYIJDYMVONW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1032650-41-1
• MDL Number: MFCD11518977
• PubChem SID: 162059659
• PubChem CID: 52987660

CALCULATED PROPERTIES

• Acid pKa: 10.82365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1265013
• LogD (pH = 7.4): 2.1271544
• Log P: 2.1273222
• Molar Refractivity: 46.9257 cm^3
• Polarizability: 18.610264 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: >98%; 98%