1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid

• ChemBase ID: 63261
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c12[nH]ccc1ccc(C(=O)O)n2
• Canonical SMILES: OC(=O)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-2-1-5-3-4-9-7(5)10-6/h1-4H,(H,9,10)(H,11,12)
• InChIKey: LDJMQIKMKHNGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[2,3-b]pyridine-6-carboxylic acid
• Synonyms: 1H-Pyrrolo[2,3-b]pyridine-6-carboxylic acid

Database IDs

• CAS Number: 898746-35-5
• MDL Number: MFCD08272223
• PubChem SID: 162029000
• PubChem CID: 24728889

CALCULATED PROPERTIES

• Acid pKa: 1.0512949
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55904245
• LogD (pH = 7.4): -2.0036523
• Log P: 0.04439086
• Molar Refractivity: 41.8244 cm^3
• Polarizability: 16.322872 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.529

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%