1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

• ChemBase ID: 23791
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(cnc2c(c1)cc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2cc[nH]c2nc1
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-3-5-1-2-9-7(5)10-4-6/h1-4H,(H,9,10)(H,11,12)
• InChIKey: SINFYKZXNIJIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid; 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid; 1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid; 7-Azaindole-5-carboxylic acid

Database IDs

• CAS Number: 754214-42-1
• MDL Number: MFCD08272240
• PubChem SID: 160987098
• PubChem CID: 21907018

CALCULATED PROPERTIES

• Acid pKa: 3.9333968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80683124
• LogD (pH = 7.4): -2.3740788
• Log P: 0.6379334
• Molar Refractivity: 42.1964 cm^3
• Polarizability: 16.318588 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful
• TSCA Listed: false

Product Information

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

DETAILS

Sigma Aldrich - ADE000888

Other Notes
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