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

• ChemBase ID: 237334
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(c[nH]c2c1cccn2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C9H8N2O2/c12-8(13)4-6-5-11-9-7(6)2-1-3-10-9/h1-3,5H,4H2,(H,10,11)(H,12,13)
• InChIKey: NQHGQOVKJGGLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10698203
• PubChem SID: 164293244
• PubChem CID: 25067324

CALCULATED PROPERTIES

• Acid pKa: 4.6192894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.30657
• LogD (pH = 7.4): -2.0398257
• Log P: 0.34371972
• Molar Refractivity: 46.2478 cm^3
• Polarizability: 18.17202 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 0.447

Product Information

• Purity: 95%