methyl 2-chloro-4-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate

• ChemBase ID: 23699
• Molecular Formular: C12H14ClNO2Si
• Molecular Mass: 267.78356
• Monoisotopic Mass: 267.04823291
• SMILES: c1cnc(c(c1C#C[Si](C)(C)C)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1c(ccnc1Cl)C#C[Si](C)(C)C
• InChI: InChI=1S/C12H14ClNO2Si/c1-16-12(15)10-9(5-7-14-11(10)13)6-8-17(2,3)4/h5,7H,1-4H3
• InChIKey: YXAFNLLWRMATGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-chloro-4-[2-(trimethylsilyl)ethynyl]pyridine-3-carboxylate
• Synonyms: 2-Chloro-4-trimethylsilanylethynyl-nicotinic acid methyl ester; 2-Chloro-4-trimethylsilanylethynyl-nicotinic acid methyl ester

Database IDs

• CAS Number: 470463-44-6
• MDL Number: MFCD04039869
• PubChem SID: 160987006
• PubChem CID: 17998781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.770199
• LogD (pH = 7.4): 3.7702
• Log P: 3.7702
• Molar Refractivity: 62.0291 cm^3
• Polarizability: 26.871326 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H14ClNO2Si

DETAILS

Sigma Aldrich - ADE000249

Other Notes
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