4-chloro-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 32562
• Molecular Formular: C12H18ClN3OSi
• Molecular Mass: 283.82932
• Monoisotopic Mass: 283.09076642
• SMILES: n1cnc2c(c1Cl)ccn2COCC[Si](C)(C)C
• Canonical SMILES: Clc1ncnc2c1ccn2COCC[Si](C)(C)C
• InChI: InChI=1S/C12H18ClN3OSi/c1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16/h4-5,8H,6-7,9H2,1-3H3
• InChIKey: YWBDBLXIRAQZIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-7-{[2-(trimethylsilyl)ethoxy]methyl}pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine; 4-Chloro-7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• CAS Number: 941685-26-3
• MDL Number: MFCD11857752
• PubChem SID: 160995869
• PubChem CID: 46736797

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6058018
• LogD (pH = 7.4): 3.624457
• Log P: 3.6247
• Molar Refractivity: 70.8078 cm^3
• Polarizability: 29.711767 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H18ClN3OSi

DETAILS

Sigma Aldrich - ADE001295

Other Notes
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