methyl 2-bromo-3-(trimethylsilyl)pyridine-4-carboxylate

• ChemBase ID: 16334
• Molecular Formular: C10H14BrNO2Si
• Molecular Mass: 288.21316
• Monoisotopic Mass: 286.99771723
• SMILES: C(=O)(c1ccnc(c1[Si](C)(C)C)Br)OC
• Canonical SMILES: COC(=O)c1ccnc(c1[Si](C)(C)C)Br
• InChI: InChI=1S/C10H14BrNO2Si/c1-14-10(13)7-5-6-12-9(11)8(7)15(2,3)4/h5-6H,1-4H3
• InChIKey: KKTZOVPBJCUUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-(trimethylsilyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-bromo-3-(trimethylsilyl)pyridine-4-carboxylate
• Synonyms: 2-Bromo-3-trimethylsilanyl-isonicotinic acid methyl ester

Database IDs

• CAS Number: 848243-28-7
• MDL Number: MFCD07366730
• PubChem SID: 160979641
• PubChem CID: 17998792

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.656199
• LogD (pH = 7.4): 3.6562
• Log P: 3.6562
• Molar Refractivity: 60.455 cm^3
• Polarizability: 25.230978 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%; 98+%