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

• ChemBase ID: 66933
• Molecular Formular: C6H3BrClN3
• Molecular Mass: 232.46512
• Monoisotopic Mass: 230.91988679
• SMILES: c1(nc2c(cn1)c(c[nH]2)Br)Cl
• Canonical SMILES: Clc1ncc2c(n1)[nH]cc2Br
• InChI: InChI=1S/C6H3BrClN3/c7-4-2-9-5-3(4)1-10-6(8)11-5/h1-2H,(H,9,10,11)
• InChIKey: SQQIUDPUHXGYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060816-58-1
• MDL Number: MFCD09909707
• PubChem SID: 162032669
• PubChem CID: 45789780

CALCULATED PROPERTIES

• Acid pKa: 12.719194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1850204
• LogD (pH = 7.4): 2.1931555
• Log P: 2.1932626
• Molar Refractivity: 46.8828 cm^3
• Polarizability: 18.050737 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+%