7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium 3-chlorobenzoate

• ChemBase ID: 141500
• Molecular Formular: C14H11ClN2O3
• Molecular Mass: 290.70174
• Monoisotopic Mass: 290.0458199
• SMILES: c1cc(cc(c1)Cl)C(=O)[O-].c1cc2cc[nH]c2[n+](c1)O
• Canonical SMILES: O[n+]1cccc2c1[nH]cc2.Clc1cccc(c1)C(=O)[O-]
• InChI: InChI=1S/C7H5ClO2.C7H6N2O/c8-6-3-1-2-5(4-6)7(9)10;10-9-5-1-2-6-3-4-8-7(6)9/h1-4H,(H,9,10);1-5,10H
• InChIKey: WGCXWHNFXDOYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium 3-chlorobenzoate
• IUPAC Traditional name: 7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium 3-chlorobenzoate
• Synonyms: 7-Hydroxy-1H-pyrrolo[2,3-b]pyridinium 3-chlorobenzoate; 7-Azaindole N-oxide 3-chlorobenzoate; 7-羟基-1H-吡咯并[2,3-b]吡啶-3-氯苯甲酸酯; 7-氮杂吲哚-N-氧化物-3-氯苯甲酸酯

Database IDs

• MDL Number: MFCD22419821
• PubChem SID: 162235734
• PubChem CID: 11572863

CALCULATED PROPERTIES

• Acid pKa: 3.8966842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6259819
• LogD (pH = 7.4): -0.9804278
• Log P: 2.2348733
• Molar Refractivity: 48.9561 cm^3
• Polarizability: 14.481072 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-147 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H11ClN2O3

DETAILS

Sigma Aldrich - 693588

Application
Easily handled form of 7-azaindole N-oxide.
Packaging
1 g in glass bottle