potassium 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate

• ChemBase ID: 141752
• Molecular Formular: C9H5KN2O3
• Molecular Mass: 228.2459
• Monoisotopic Mass: 227.99372371
• SMILES: c1cc2c(c[nH]c2nc1)C(=O)C(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C(=O)c1c[nH]c2c1cccn2.[K+]
• InChI: InChI=1S/C9H6N2O3.K/c12-7(9(13)14)6-4-11-8-5(6)2-1-3-10-8;/h1-4H,(H,10,11)(H,13,14);/q;+1/p-1
• InChIKey: YIQLVLNMGQKIES-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• IUPAC Traditional name: potassium 2-oxo-2-{1H-pyrrolo[2,3-b]pyridin-3-yl}acetate
• Synonyms: Potassium α-oxo-7-azaindole-3-acetate; α-氧代-7-氮杂吲哚-3-乙酸钾

Database IDs

• CAS Number: 357263-59-3
• MDL Number: MFCD07367809
• PubChem SID: 162235986
• PubChem CID: 23721194

CALCULATED PROPERTIES

• Acid pKa: 2.6639202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7153637
• LogD (pH = 7.4): -2.7336118
• Log P: -0.17126063
• Molar Refractivity: 57.975 cm^3
• Polarizability: 18.162378 Å^3
• Polar Surface Area: 85.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H5KO3N2

DETAILS

Sigma Aldrich - 705454

Packaging
1 g in glass bottle
250 mg in glass bottle