7-(benzyloxy)-1H-pyrrolo[3,2-b]pyridine

• ChemBase ID: 292583
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: C(Oc1ccnc2c1[nH]cc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)COc1ccnc2c1[nH]cc2
• InChI: InChI=1S/C14H12N2O/c1-2-4-11(5-3-1)10-17-13-7-9-15-12-6-8-16-14(12)13/h1-9,16H,10H2
• InChIKey: KOQDYMPPHRAVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-1H-pyrrolo[3,2-b]pyridine
• IUPAC Traditional name: 7-(benzyloxy)-1H-pyrrolo[3,2-b]pyridine
• Synonyms: 7-(Benzyloxy)-1H-pyrrolo[3,2-b]pyridine

Database IDs

• CAS Number: 357263-44-6
• PubChem SID: 180678114
• PubChem CID: 22476260

CALCULATED PROPERTIES

• Acid pKa: 13.72053
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2579856
• LogD (pH = 7.4): 2.791493
• Log P: 2.8069875
• Molar Refractivity: 65.6914 cm^3
• Polarizability: 26.813356 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%