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

• ChemBase ID: 29738
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1c(nc2c(c1)[nH]cc2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(n1)cc[nH]2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-2-1-5-6(10-7)3-4-9-5/h1-4,9H,(H,11,12)
• InChIKey: QWJIWJWEGVAMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 872355-64-1
• MDL Number: MFCD09965906
• PubChem SID: 160993045
• PubChem CID: 26076443

CALCULATED PROPERTIES

• Acid pKa: 1.3606733
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38181588
• LogD (pH = 7.4): -1.8957242
• Log P: 0.16966374
• Molar Refractivity: 41.4998 cm^3
• Polarizability: 16.983803 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%