2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid

• ChemBase ID: 43789
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: n1(c2c(cc1)cccn2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc2c1nccc2
• InChI: InChI=1S/C9H8N2O2/c12-8(13)6-11-5-3-7-2-1-4-10-9(7)11/h1-5H,6H2,(H,12,13)
• InChIKey: RPYQVSLCGITEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid
• IUPAC Traditional name: pyrrolo[2,3-b]pyridin-1-ylacetic acid
• Synonyms: 2-(1H-Pyrrolo[2,3-b]pyridin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD09834895
• PubChem SID: 162048552
• PubChem CID: 22139374

CALCULATED PROPERTIES

• Acid pKa: 3.869884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41037673
• LogD (pH = 7.4): -2.1001348
• Log P: 0.29554698
• Molar Refractivity: 45.9215 cm^3
• Polarizability: 18.173494 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170 °C; 169-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%