1H,2H,3H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 43295
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: c12NCCc2cccn1
• Canonical SMILES: C1Cc2c(N1)nccc2
• InChI: InChI=1S/C7H8N2/c1-2-6-3-5-9-7(6)8-4-1/h1-2,4H,3,5H2,(H,8,9)
• InChIKey: ZFFYPGZDXUPKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 1H,2H,3H-pyrrolo[2,3-b]pyridine
• Synonyms: 2,3-Dihydro-1H-pyrrolo[2,3-b]pyridine 7-azaindoline; 2,3-Dihydro-7-azaindole; 1H,2H,3H-pyrrolo[2,3-b]pyridine; 7-Azaindoline; 2,3-Dihydro-1H-pyrrolo[2,3-b]pyridine; 2,3-二氢-1H-吡咯并[2,3-b]吡啶 7-氮杂二氢吲哚; 7-氮杂吲哚啉

Database IDs

• CAS Number: 10592-27-5
• MDL Number: MFCD06659751
• PubChem SID: 162048058
• PubChem CID: 10011889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34627905
• LogD (pH = 7.4): 0.7219588
• Log P: 0.86269754
• Molar Refractivity: 37.718 cm^3
• Polarizability: 13.443374 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-83 °C; 79 - 81°C; 80 - 82 °C; 80-82°C
• Hydrophobicity(logP): 1.251

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H8N2

DETAILS

Sigma Aldrich - 702358

Packaging
1, 5 g in glass bottle