tert-butyl 1H-pyrrolo[2,3-b]pyridine-1-carboxylate

• ChemBase ID: 141564
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: CC(C)(C)OC(=O)n1ccc2c1nccc2
• Canonical SMILES: O=C(n1ccc2c1nccc2)OC(C)(C)C
• InChI: InChI=1S/C12H14N2O2/c1-12(2,3)16-11(15)14-8-6-9-5-4-7-13-10(9)14/h4-8H,1-3H3
• InChIKey: SGZMGGUBXZBVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl pyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-7-azaindole; 1-(tert-Butoxycarbonyl)-1H-pyrrolo[2,3-b]pyridine; N-Boc-7-azaindole; 1-(叔丁氧羰基)-1H-吡咯并[2,3-b]吡啶; 1-(叔丁氧羰基)-7-氮杂吲哚; N-Boc-7-氮杂吲哚

Database IDs

• CAS Number: 138343-77-8
• MDL Number: MFCD08272245
• PubChem SID: 162235798
• PubChem CID: 21481082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2148435
• LogD (pH = 7.4): 2.214857
• Log P: 2.2148573
• Molar Refractivity: 59.6397 cm^3
• Polarizability: 23.924109 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.135 g/mL at 25 °C
• Refractive Index: n20/D 1.546

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H14N2O2

DETAILS

Sigma Aldrich - 700738

Packaging
1 g in glass bottle