({1-[(tert-butoxy)carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)trimethylazanium iodide

• ChemBase ID: 142450
• Molecular Formular: C16H24IN3O2
• Molecular Mass: 417.28513
• Monoisotopic Mass: 417.09132502
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1nccc2)C[N+](C)(C)C.[I-]
• Canonical SMILES: O=C(n1cc(c2c1nccc2)C[N+](C)(C)C)OC(C)(C)C.[I-]
• InChI: InChI=1S/C16H24N3O2.HI/c1-16(2,3)21-15(20)18-10-12(11-19(4,5)6)13-8-7-9-17-14(13)18;/h7-10H,11H2,1-6H3;1H/q+1;/p-1
• InChIKey: MAUXQSQPLVQYAG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(tert-butoxy)carbonyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}methyl)trimethylazanium iodide
• IUPAC Traditional name: {[1-(tert-butoxycarbonyl)pyrrolo[2,3-b]pyridin-3-yl]methyl}trimethylazanium iodide
• Synonyms: (1-Boc-7-azaindol-3-methyl)trimethylammonium iodide; (1-Boc-7-氮杂吲哚-3-甲基)三甲基碘化铵

Database IDs

• CAS Number: 144866-90-0
• MDL Number: MFCD12546056
• PubChem SID: 162236679
• PubChem CID: 71310737

CALCULATED PROPERTIES

• Acid pKa: 17.08521
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0060866
• LogD (pH = 7.4): -2.0060825
• Log P: -2.0060825
• Molar Refractivity: 94.096 cm^3
• Polarizability: 32.746994 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-143 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335
• GHS Precautionary statements: P261-P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C16H24IN3O2

DETAILS

Sigma Aldrich - 707279

Packaging
1 g in glass bottle