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

• ChemBase ID: 54408
• Molecular Formular: C6H4IN3
• Molecular Mass: 245.02053
• Monoisotopic Mass: 244.94499514
• SMILES: n1cnc2c(c1)c(c[nH]2)I
• Canonical SMILES: Ic1c[nH]c2c1cncn2
• InChI: InChI=1S/C6H4IN3/c7-5-2-9-6-4(5)1-8-3-10-6/h1-3H,(H,8,9,10)
• InChIKey: IZYCEYOIUVOAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 5-iodo-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 5-Iodo-7H-pyrrolo[2,3-d]pyrimidine; 5-Iodo-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 175791-53-4
• MDL Number: MFCD13189362
• PubChem SID: 162059171
• PubChem CID: 10610336

CALCULATED PROPERTIES

• Acid pKa: 13.041915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0959977
• LogD (pH = 7.4): 1.4379176
• Log P: 1.444904
• Molar Refractivity: 47.1239 cm^3
• Polarizability: 18.316143 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+%
• Empirical Formula (Hill Notation): C6H4IN3

DETAILS

Sigma Aldrich - ADE000075

Other Notes
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