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

• ChemBase ID: 43136
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: c1ccnc2c1c(c[nH]2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c[nH]c2c1cccn2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)6-4-9-7-5(6)2-1-3-8-7/h1-4H,(H,8,9)
• InChIKey: DTLVPICXPRRMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 3-nitro-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 3-Nitro-1H-pyrrolo[2,3-b]pyridine; 3-Nitro-1H-pyrrolo[2,3-b]pyridine; 3-Nitro-7-azaindole; 3-硝基-1H-吡咯并[2,3-b]吡啶; 3-硝基-7-氮杂吲哚

Database IDs

• CAS Number: 23709-47-9
• MDL Number: MFCD08272225
• PubChem SID: 162047899
• PubChem CID: 13295896

CALCULATED PROPERTIES

• Acid pKa: 11.310384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1596076
• LogD (pH = 7.4): 1.1616671
• Log P: 1.1617817
• Molar Refractivity: 42.2649 cm^3
• Polarizability: 15.87617 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; 309 - 311 °C; 309-311°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 97%
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

Sigma Aldrich - 699268

Packaging
1 g in glass bottle