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

• ChemBase ID: 51866
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: n1(c2c(c(c1)C=O)cccn2)C(=O)OC(C)(C)C
• Canonical SMILES: O=Cc1cn(c2c1cccn2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14N2O3/c1-13(2,3)18-12(17)15-7-9(8-16)10-5-4-6-14-11(10)15/h4-8H,1-3H3
• InChIKey: GFZQRKMUXOECFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formylpyrrolo[2,3-b]pyridine-1-carboxylate
• Synonyms: tert-Butyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-formyl-7-azaindole; 3-Formyl-pyrrolo[2,3-b]pyridine-1-carboxylic acid tert-butyl ester; 1-Boc-7-azaindole-3-carboxaldehyde; 1-(叔丁氧羰基)-3-甲酰基-7-氮杂吲哚; 3-甲酰基-吡咯并[2,3-b]吡啶-1-羧酸叔丁酯; 1-Boc-7-氮杂吲哚-3-甲醛

Database IDs

• CAS Number: 144657-66-9
• MDL Number: MFCD11045434
• PubChem SID: 162056629
• PubChem CID: 11806939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9273567
• LogD (pH = 7.4): 1.9273596
• Log P: 1.9273597
• Molar Refractivity: 66.2237 cm^3
• Polarizability: 25.835674 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-129 °C; 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95+%
• Empirical Formula (Hill Notation): C13H14N2O3

DETAILS

Sigma Aldrich - 696811

Packaging
1 g in glass bottle