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

• ChemBase ID: 292980
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: Cl.OC(=O)c1cc2c([nH]1)nccc2
• Canonical SMILES: OC(=O)c1cc2c([nH]1)nccc2.Cl
• InChI: InChI=1S/C8H6N2O2.ClH/c11-8(12)6-4-5-2-1-3-9-7(5)10-6;/h1-4H,(H,9,10)(H,11,12);1H
• InChIKey: XJSYPYNMJNYOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 913181-73-4
• PubChem SID: 180678511
• PubChem CID: 57445357

CALCULATED PROPERTIES

• Acid pKa: 2.5544493
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9869013
• LogD (pH = 7.4): -2.4843595
• Log P: -0.10307616
• Molar Refractivity: 42.0739 cm^3
• Polarizability: 16.322815 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%