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

• ChemBase ID: 64579
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: c1([nH]c2c(c1)nc(cc2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(n1)cc([nH]2)C(=O)O
• InChI: InChI=1S/C9H8N2O3/c1-14-8-3-2-5-6(11-8)4-7(10-5)9(12)13/h2-4,10H,1H3,(H,12,13)
• InChIKey: BGRTVRRVFGHABF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• Synonyms: 5-Methoxy-1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 17288-33-4
• MDL Number: MFCD08448183
• PubChem SID: 162030318
• PubChem CID: 17750410

CALCULATED PROPERTIES

• Acid pKa: 3.611276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63626325
• LogD (pH = 7.4): -2.0867348
• Log P: 1.1351091
• Molar Refractivity: 48.526 cm^3
• Polarizability: 19.517736 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%