4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-5-iodopyridin-3-amine

• ChemBase ID: 44929
• Molecular Formular: C16H28IN3OSi
• Molecular Mass: 433.40299
• Monoisotopic Mass: 433.10463706
• SMILES: c1(cncc(c1N1CC(CC1)CO[Si](C(C)(C)C)(C)C)N)I
• Canonical SMILES: Nc1cncc(c1N1CCC(C1)CO[Si](C(C)(C)C)(C)C)I
• InChI: InChI=1S/C16H28IN3OSi/c1-16(2,3)22(4,5)21-11-12-6-7-20(10-12)15-13(17)8-19-9-14(15)18/h8-9,12H,6-7,10-11,18H2,1-5H3
• InChIKey: NQUOHPYVNRCUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-5-iodopyridin-3-amine
• IUPAC Traditional name: 4-(3-{[(tert-butyldimethylsilyl)oxy]methyl}pyrrolidin-1-yl)-5-iodopyridin-3-amine
• Synonyms: 4-(3-((tert-Butyldimethylsilyloxy)methyl)-pyrrolidin-1-yl)-5-iodopyridin-3-amine; 4-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-5-iodopyridin-3-amine; 4-(3-((tert-Butyldimethylsilyloxy)methyl)pyrrolidin-1-yl)-5-iodopyridin-3-amine

Database IDs

• MDL Number: MFCD12922767
• PubChem SID: 162049692
• PubChem CID: 46737888

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3740466
• LogD (pH = 7.4): 3.0640075
• Log P: 3.3961
• Molar Refractivity: 100.0832 cm^3
• Polarizability: 39.942833 Å^3
• Polar Surface Area: 51.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H28IN3OSi

DETAILS

Sigma Aldrich - ADE000706

Other Notes
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