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

• ChemBase ID: 54919
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: c1nc2c(c(n1)Cl)[nH]c(c2)Br
• Canonical SMILES: Brc1cc2c([nH]1)c(Cl)ncn2
• InChI: InChI=1S/C6H3BrClN3/c7-4-1-3-5(11-4)6(8)10-2-9-3/h1-2,11H
• InChIKey: IYPTWTNEWAVBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211536-93-4
• MDL Number: MFCD17012952
• PubChem SID: 162059682
• PubChem CID: 54758852

CALCULATED PROPERTIES

• Acid pKa: 10.110195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8263074
• LogD (pH = 7.4): 1.8269187
• Log P: 1.8276777
• Molar Refractivity: 46.7077 cm^3
• Polarizability: 18.640148 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%