tert-butyl 2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl carbonate

• ChemBase ID: 33006
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c1cnc(c(c1)OC(=O)OC(C)(C)C)C#CCO
• Canonical SMILES: OCC#Cc1ncccc1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H15NO4/c1-13(2,3)18-12(16)17-11-7-4-8-14-10(11)6-5-9-15/h4,7-8,15H,9H2,1-3H3
• InChIKey: AFKPRRLPJAMUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl carbonate
• IUPAC Traditional name: tert-butyl 2-(3-hydroxyprop-1-yn-1-yl)pyridin-3-yl carbonate
• Synonyms: tert-Butyl 2-(3-hydroxyprop-1-ynyl)pyridin-3-yl carbonate; tert-Butyl 2-(3-hydroxyprop-1-ynyl)pyridin-3-yl-carbonate; tert-Butyl 2-(3-hydroxyprop-1-ynyl)pyridin-3-yl carbonate

Database IDs

• CAS Number: 1142192-35-5
• MDL Number: MFCD12026756
• PubChem SID: 160996313
• PubChem CID: 46736874

CALCULATED PROPERTIES

• Acid pKa: 13.91033
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1267157
• LogD (pH = 7.4): 2.128408
• Log P: 2.1284297
• Molar Refractivity: 62.5385 cm^3
• Polarizability: 25.155764 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H15NO4

DETAILS

Sigma Aldrich - ADE000618

Other Notes
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