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

• ChemBase ID: 63096
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1([nH]c2ncccc2c1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)nccc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-4-5-2-1-3-9-7(5)10-6/h1-4H,(H,9,10)(H,11,12)
• InChIKey: DXMRZBGFYBCTLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 136818-50-3
• MDL Number: MFCD06659752
• PubChem SID: 162028835
• PubChem CID: 7144623

CALCULATED PROPERTIES

• Acid pKa: 2.5544493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9869013
• LogD (pH = 7.4): -2.4843595
• Log P: -0.10307616
• Molar Refractivity: 42.0739 cm^3
• Polarizability: 16.322815 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 - 284°C
• Hydrophobicity(logP): 1.265

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%