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

• ChemBase ID: 292830
• Molecular Formular: C8H7ClN2O2
• Molecular Mass: 198.60638
• Monoisotopic Mass: 198.01960515
• SMILES: Cl.OC(=O)c1c[nH]c2c1nccc2
• Canonical SMILES: OC(=O)c1c[nH]c2c1nccc2.Cl
• InChI: InChI=1S/C8H6N2O2.ClH/c11-8(12)5-4-10-6-2-1-3-9-7(5)6;/h1-4,10H,(H,11,12);1H
• InChIKey: FOTTVLODUOHKPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 860363-17-3
• PubChem SID: 180678361
• PubChem CID: 67257913

CALCULATED PROPERTIES

• Acid pKa: 2.6304677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.95971364
• LogD (pH = 7.4): -2.4204564
• Log P: -0.0027274487
• Molar Refractivity: 41.8718 cm^3
• Polarizability: 16.983696 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%