5-(benzyloxy)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

• ChemBase ID: 64580
• Molecular Formular: C15H12N2O3
• Molecular Mass: 268.26738
• Monoisotopic Mass: 268.08479225
• SMILES: c1([nH]c2c(c1)nc(OCc1ccccc1)cc2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)ccc(n2)OCc1ccccc1
• InChI: InChI=1S/C15H12N2O3/c18-15(19)13-8-12-11(16-13)6-7-14(17-12)20-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,18,19)
• InChIKey: IZRJKXQTXUVODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(benzyloxy)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• Synonyms: 5-(Benzyloxy)-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 17288-34-5
• MDL Number: MFCD09702166
• PubChem SID: 162030319
• PubChem CID: 37818863

CALCULATED PROPERTIES

• Acid pKa: 3.6101859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0882466
• LogD (pH = 7.4): -0.36224854
• Log P: 2.8634863
• Molar Refractivity: 73.1386 cm^3
• Polarizability: 29.092098 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%