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

• ChemBase ID: 88641
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: n1c2c(ccc1)[nH]c(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cccn2
• InChI: InChI=1S/C8H6N2O2/c11-8(12)7-4-6-5(10-7)2-1-3-9-6/h1-4,10H,(H,11,12)
• InChIKey: KBHQUFPZXCNYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• IUPAC Traditional name: 1H-pyrrolo[3,2-b]pyridine-2-carboxylic acid
• Synonyms: 1H-Pyrrolo[3,2-b]pyridine-2-carboxylic acid; 2-Carboxy-1H-pyrrolo[3,2b]pyridine; 4-Azaindole-2-carboxylic acid; 1H-Pyrrolo[3,2-b]pyridine-2-carboxylic acid

Database IDs

• CAS Number: 17288-35-6
• MDL Number: MFCD09955613
• PubChem SID: 162075562
• PubChem CID: 22612670

CALCULATED PROPERTIES

• Acid pKa: 3.0285494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.024854
• LogD (pH = 7.4): -2.4878726
• Log P: -0.19884756
• Molar Refractivity: 41.7493 cm^3
• Polarizability: 16.983015 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%