4-propoxy-1H-pyrrolo[2,3-b]pyridine

• ChemBase ID: 292585
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: CCCOc1ccnc2c1cc[nH]2
• Canonical SMILES: CCCOc1ccnc2c1cc[nH]2
• InChI: InChI=1S/C10H12N2O/c1-2-7-13-9-4-6-12-10-8(9)3-5-11-10/h3-6H,2,7H2,1H3,(H,11,12)
• InChIKey: HSKZWIBUTZHXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-propoxy-1H-pyrrolo[2,3-b]pyridine
• IUPAC Traditional name: 4-propoxy-1H-pyrrolo[2,3-b]pyridine
• Synonyms: 4-Propoxy-1H-pyrrolo[2,3-b]pyridine

Database IDs

• CAS Number: 1011711-58-2
• PubChem SID: 180678116
• PubChem CID: 24801187

CALCULATED PROPERTIES

• Acid pKa: 14.204313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6085519
• LogD (pH = 7.4): 1.9364084
• Log P: 1.9434565
• Molar Refractivity: 50.676 cm^3
• Polarizability: 20.183298 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%