4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 63427
• Molecular Formular: C6H3ClIN3
• Molecular Mass: 279.46559
• Monoisotopic Mass: 278.90602279
• SMILES: c1nc(Cl)c2cc(I)[nH]c2n1
• Canonical SMILES: Ic1cc2c([nH]1)ncnc2Cl
• InChI: InChI=1S/C6H3ClIN3/c7-5-3-1-4(8)11-6(3)10-2-9-5/h1-2H,(H,9,10,11)
• InChIKey: DXPVKZYVQANEDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 876343-10-1
• MDL Number: MFCD11518919
• PubChem SID: 162029166
• PubChem CID: 45789732

CALCULATED PROPERTIES

• Acid pKa: 11.27226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.287755
• LogD (pH = 7.4): 2.2908385
• Log P: 2.2909365
• Molar Refractivity: 51.2889 cm^3
• Polarizability: 20.43027 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%; 95+%