1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid

• ChemBase ID: 23827
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1cnc2c(c1C(=O)O)cc[nH]2
• Canonical SMILES: OC(=O)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-2-4-10-7-5(6)1-3-9-7/h1-4H,(H,9,10)(H,11,12)
• InChIKey: HPPPHDPVSYYWCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-4-carboxylic acid
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid; 1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid; 7-Azaindole-4-carboxylic acid; 1H-Pyrrolo[2,3-b]pyridine-4-carboxylic acid

Database IDs

• CAS Number: 479553-01-0
• MDL Number: MFCD08272236
• PubChem SID: 160987134
• PubChem CID: 22477426

CALCULATED PROPERTIES

• Acid pKa: 3.5939395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0515789
• LogD (pH = 7.4): -2.4760737
• Log P: 0.734058
• Molar Refractivity: 42.1964 cm^3
• Polarizability: 16.322628 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >330; >330 °C; >330°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >97%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6N2O2

DETAILS

Sigma Aldrich - ADE000938

Other Notes
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