bis(1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate) hydrate

• ChemBase ID: 141410
• Molecular Formular: C14H14N4O3
• Molecular Mass: 286.28596
• Monoisotopic Mass: 286.10659033
• SMILES: c1cc2cc[nH]c2[n+](c1)[O-].c1cc2cc[nH]c2[n+](c1)[O-].O
• Canonical SMILES: [O-][n+]1cccc2c1[nH]cc2.[O-][n+]1cccc2c1[nH]cc2.O
• InChI: InChI=1S/2C7H6N2O.H2O/c2*10-9-5-1-2-6-3-4-8-7(6)9;/h2*1-5,8H;1H2
• InChIKey: CNYNVSPJOUGIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate) hydrate
• IUPAC Traditional name: bis(1H-pyrrolo[2,3-b]pyridin-7-ium-7-olate) hydrate
• Synonyms: 7-oxide; 1H-Pyrrolo[2,3-b]pyridine, 7-oxide; 7-Azaindole N-oxide hemihydrate; 1H-吡咯并[2,3-b]吡啶,7-氧化物; 7-氮杂吲哚N-氧化物 半水合物

Database IDs

• CAS Number: 1202864-61-6
• PubChem SID: 162235644
• PubChem CID: 71310629

CALCULATED PROPERTIES

• Acid pKa: 13.93733
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.39036006
• LogD (pH = 7.4): 0.3903638
• Log P: 0.39036396
• Molar Refractivity: 37.6635 cm^3
• Polarizability: 14.438259 Å^3
• Polar Surface Area: 41.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-118 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-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: 97%
• Empirical Formula (Hill Notation): C7H6N2O · 0.5H2O

DETAILS

Sigma Aldrich - 696838

Packaging
1 g in glass bottle