5-iodo-7-[tris(propan-2-yl)silyl]-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 54419
• Molecular Formular: C15H24IN3Si
• Molecular Mass: 401.36113
• Monoisotopic Mass: 401.07842232
• SMILES: n1cnc2c(c1)c(cn2[Si](C(C)C)(C(C)C)C(C)C)I
• Canonical SMILES: CC([Si](n1cc(c2c1ncnc2)I)(C(C)C)C(C)C)C
• InChI: InChI=1S/C15H24IN3Si/c1-10(2)20(11(3)4,12(5)6)19-8-14(16)13-7-17-9-18-15(13)19/h7-12H,1-6H3
• InChIKey: QTQVRRVKABLKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-7-[tris(propan-2-yl)silyl]-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 5-iodo-7-(triisopropylsilyl)pyrrolo[2,3-d]pyrimidine
• Synonyms: 5-Iodo-7-(triisopropylsilyl)-7H-pyrrolo[2,3-d]pyrimidine; 5-Iodo-7-(triisopropylsilyl)-7H-pyrrolo-[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD18374092
• PubChem SID: 162059182
• PubChem CID: 50986519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3012805
• LogD (pH = 7.4): 4.657418
• Log P: 4.6648
• Molar Refractivity: 92.4103 cm^3
• Polarizability: 37.60314 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C15H24IN3Si

DETAILS

Sigma Aldrich - ADE000076

Other Notes
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Legal Information
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