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

• ChemBase ID: 289526
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: O=C(C1C2=CC=NC2=NC=C1)O
• Canonical SMILES: OC(=O)C1C=CN=C2C1=CC=N2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)6-2-4-10-7-5(6)1-3-9-7/h1-4,6H,(H,11,12)
• InChIKey: ZTHODDCXPWJNSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1086423-45-1
• PubChem SID: 180675057
• PubChem CID: 70700207

CALCULATED PROPERTIES

• Acid pKa: 3.5324323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1417882
• LogD (pH = 7.4): -3.724872
• Log P: -1.3619273
• Molar Refractivity: 43.1742 cm^3
• Polarizability: 15.538481 Å^3
• Polar Surface Area: 62.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%