tert-butyl 5-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

• ChemBase ID: 50612
• Molecular Formular: C17H24N2O3Si
• Molecular Mass: 332.46956
• Monoisotopic Mass: 332.15561917
• SMILES: n1ccc2c(c1C#C[Si](C)(C)C)OCCN2C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCOc2c1ccnc2C#C[Si](C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O3Si/c1-17(2,3)22-16(20)19-10-11-21-15-13(8-12-23(4,5)6)18-9-7-14(15)19/h7,9H,10-11H2,1-6H3
• InChIKey: BLJXYAVCSGBWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 5-[2-(trimethylsilyl)ethynyl]-2H,3H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
• Synonyms: tert-Butyl 5-((trimethylsilyl)ethynyl)-2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazine-1-carboxylate; tert-Butyl 5-((trimethylsilyl)ethynyl)-2,3-dihydro 1H-pyrido[3,4-b][1,4]oxazine-1-carboxylate; tert-Butyl 5-((trimethylsilyl)ethynyl)-2,3-dihydro-1H-pyrido[3,4-b][1,4]oxazine-1-carboxylate

Database IDs

• CAS Number: 1203499-24-4
• MDL Number: MFCD13176672
• PubChem SID: 162055375
• PubChem CID: 46318211

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2519197
• LogD (pH = 7.4): 3.2569356
• Log P: 3.257
• Molar Refractivity: 81.668 cm^3
• Polarizability: 35.21086 Å^3
• Polar Surface Area: 51.66 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): C17H24N2O3Si

DETAILS

Sigma Aldrich - ADE001261

Other Notes
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